3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid

C13H23NO2 — CID 42576565

IUPAC3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C13H23NO2/c15-13(16)8-10-14-9-4-7-12(14)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16)/t12-/m0/s1
InChIKeyCTWXGRFRBITCLO-LBPRGKRZSA-N
MW225.33 g/mol
LogP2.51
Rot. Bonds4

About 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid

3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid (PubChem CID 42576565) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
PubChem CID42576565
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C13H23NO2/c15-13(16)8-10-14-9-4-7-12(14)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16)/t12-/m0/s1
InChIKeyCTWXGRFRBITCLO-LBPRGKRZSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 127009430
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1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one
CID 55098178
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
CID 62613737
benzene;2-[(2R)-2-cyclohexylpyrrolidin-1-yl]ethanol
CID 143494141
3-(6-azabicyclo[3.2.0]heptan-6-yl)propanoic acid;hydrochloride
CID 130695692
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
CID 106801610
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid
CID 102727093
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(methylamino)butanamide
CID 63053002
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
CID 102729068
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid (CID 42576565) is 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCC[C@H]1C1CCCCC1.
What is the InChIKey of 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid?
The InChIKey is CTWXGRFRBITCLO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23NO2/c15-13(16)8-10-14-9-4-7-12(14)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16)/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid?
3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 42576565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).