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Molecule
4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)Ethyl]Amino]-1-Pyrrolidinyl]Benzeneacetic Acid
CAS: 870964-67-3 · C24H26N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 870964-67-3
- Molecular Formula
- C24H26N2O2
- Molecular Mass
- 374.48 g/mol
Identifiers
CAS Registry Number
870964-67-3
SMILES
C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12
InChI Key
RZNUIYPHQFXBAN-XLIONFOSSA-N
InChI
InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
Names and Synonyms
- 4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)Ethyl]Amino]-1-Pyrrolidinyl]Benzeneacetic Acid Systematic Name
- Benzeneacetic acid, 4-[(3S)-3-[[(1R)-1-(1-naphthalenyl)ethyl]amino]-1-pyrrolidinyl]- Synonym
- 4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic acid Synonym
- Evocalcet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.48 g/mol | CAS Common Chemistry |
| 374.4840000000001 g/mol | RDKit | |
| 374.484 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1)N2CCC(NC(C3=CC=CC=4C=CC=CC43)C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RZNUIYPHQFXBAN-XLIONFOSSA-N | CAS Common Chemistry |
| Name | 4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.57000000000001 Ų | RDKit |
| 52.57 Ų | RDKit | |
| 52.34 Ų | chempirical lib | |
| LogP | 4.396400000000003 | RDKit |
| 4.3964 | RDKit | |
| 4.17 | chempirical lib | |
| Molar Refractivity | 113.89850000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 374.199428072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 374.48 g/mol. Edit any field — others recompute live.
