(2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid

C14H25NO2 — CID 124693676

IUPAC(2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CCC[C@@H](CCN2CCC[C@H]2C(=O)O)C1
InChIInChI=1S/C14H25NO2/c1-11-4-2-5-12(10-11)7-9-15-8-3-6-13(15)14(16)17/h11-13H,2-10H2,1H3,(H,16,17)/t11-,12+,13+/m1/s1
InChIKeyOMAFQQGOPKTRBJ-AGIUHOORSA-N
MW239.36 g/mol
LogP2.75
Rot. Bonds4

About (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 124693676) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID124693676
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CCC[C@@H](CCN2CCC[C@H]2C(=O)O)C1
InChIInChI=1S/C14H25NO2/c1-11-4-2-5-12(10-11)7-9-15-8-3-6-13(15)14(16)17/h11-13H,2-10H2,1H3,(H,16,17)/t11-,12+,13+/m1/s1
InChIKeyOMAFQQGOPKTRBJ-AGIUHOORSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid
CID 125118755
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
(2S)-1-propylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67785488
1-[1-[2-(3-methylcyclohexyl)ethyl]piperidin-2-yl]ethanol
CID 154850465
(2S)-1-(2-sulfanylethyl)pyrrolidine-2-carboxylic acid
CID 45116092
1-(2-aminoethyl)pyrrolidine-2-carboxylic acid
CID 63653380
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
1-[2-(1-methylpiperidin-2-yl)ethyl]piperidine-2-carboxylic acid
CID 43441253
5-(3-methylcyclohexyl)-2-methylidenepentanoic acid
CID 90354978

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid (CID 124693676) is (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid is C[C@@H]1CCC[C@@H](CCN2CCC[C@H]2C(=O)O)C1.
What is the InChIKey of (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OMAFQQGOPKTRBJ-AGIUHOORSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11-4-2-5-12(10-11)7-9-15-8-3-6-13(15)14(16)17/h11-13H,2-10H2,1H3,(H,16,17)/t11-,12+,13+/m1/s1.
What are the key properties of (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 239.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124693676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).