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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Leucine 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 3397-35-1 · C18H22N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3397-35-1
- Molecular Formula
- C18H22N2O6
- Molecular Mass
- 362.38 g/mol
Identifiers
CAS Registry Number
3397-35-1
SMILES
CC(C)C[C@H](N=C(O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChI Key
YHZUOMRURVTBMO-AWEZNQCLSA-N
InChI
InChI=1S/C18H22N2O6/c1-12(2)10-14(17(23)26-20-15(21)8-9-16(20)22)19-18(24)25-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)/t14-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Leucine 2,5-Dioxo-1-Pyrrolidinyl Ester Synonym
- L-Leucine, N-[(phenylmethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Succinimide, N-[(N-carboxy-L-leucyl)oxy]-, benzyl ester Synonym
- Carbamic acid, [1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-3-methylbutyl]-, phenylmethyl ester, (S)- Synonym
- Carbamic acid, [(1S)-1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-3-methylbutyl]-, phenylmethyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-leucine 2,5-dioxo-1-pyrrolidinyl ester Synonym
- N-Carbobenzoxy-L-leucine succinimido ester Synonym
- N-(Benzyloxycarbonyl)-L-leucine hydroxysuccinimide ester Synonym
- N-(Benzyloxycarbonyl)leucine N-hydroxysuccinimide ester Synonym
- N-Carbobenzyloxy-L-leucine N-hydroxysuccinimide ester Synonym
- N-(Benzyloxycarbonyl)-L-leucine N-hydroxysuccinimide ester Synonym
- (2,5-Dioxopyrrolidin-1-yl) (2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoate Synonym
- 2,5-Dioxopyrrolidin-1-yl (2S)-2-[[(benzyloxy)carbonyl]amino]-4-methylpentanoate Synonym
- (2,5-Dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.38 g/mol | CAS Common Chemistry |
| 362.3820000000002 g/mol | RDKit | |
| 362.382 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)ON2C(=O)CCC2=O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N2O6/c1-12(2)10-14(17(23)26-20-15(21)8-9-16(20)22)19-18(24)25-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YHZUOMRURVTBMO-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-leucine 2,5-dioxo-1-pyrrolidinyl ester | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.5 Ų | RDKit |
| 105.27 Ų | chempirical lib | |
| LogP | 2.1391 | RDKit |
| 2.05 | chempirical lib | |
| Molar Refractivity | 91.71680000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 362.14778642399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 362.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H22N2O6.
