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Molecule
(-)-Atropine
CAS: 101-31-5 · C17H23NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-31-5
- Molecular Formula
- C17H23NO3
- Molecular Mass
- 289.38 g/mol
Identifiers
CAS Registry Number
101-31-5
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChI Key
RKUNBYITZUJHSG-FXUDXRNXSA-N
InChI
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1
Names and Synonyms
- (-)-Atropine Synonym
- Daturine Synonym
- Duboisine Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (αS)- Synonym
- 1αH,5αH-Tropan-3α-ol, (-)-tropate (ester) Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]- Synonym
- Tropic acid, 1αH,5αH-tropan-3α-yl ester, (-)- Synonym
- (-)-Atropine Synonym
- (-)-Hyoscyamine Synonym
- l-Hyoscyamine Synonym
- Hyoscyamine Synonym
- 1αH,5αH-Tropan-3α-yl (-)-tropate Synonym
- l-Tropine tropate Synonym
- (S)-(-)-Hyoscyamine Synonym
- L-Hyoscyamine Synonym
- L-Hyoscyamin Synonym
- l-Atropine Synonym
- (S)-Atropine Synonym
- Cystospaz Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.38 g/mol | CAS Common Chemistry |
| 289.37500000000006 g/mol | RDKit | |
| 289.375 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-N | CAS Common Chemistry |
| Melting Point | 108.5 °C | CAS Common Chemistry |
| Name | (-)-Atropine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 1.9308999999999996 | RDKit |
| 1.9309 | RDKit | |
| Molar Refractivity | 79.95580000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 289.167793596 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 = 289.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H23NO3.
