(2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid

C15H27NO2 — CID 125118755

IUPAC(2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CC(CCN2CCC[C@H]2C(=O)O)C[C@H](C)C1
InChIInChI=1S/C15H27NO2/c1-11-8-12(2)10-13(9-11)5-7-16-6-3-4-14(16)15(17)18/h11-14H,3-10H2,1-2H3,(H,17,18)/t11-,12+,13?,14-/m0/s1
InChIKeyWLTMLKTWOUDLGH-PIGZVRMJSA-N
MW253.39 g/mol
LogP3.00
Rot. Bonds4

About (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 125118755) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID125118755
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CC(CCN2CCC[C@H]2C(=O)O)C[C@H](C)C1
InChIInChI=1S/C15H27NO2/c1-11-8-12(2)10-13(9-11)5-7-16-6-3-4-14(16)15(17)18/h11-14H,3-10H2,1-2H3,(H,17,18)/t11-,12+,13?,14-/m0/s1
InChIKeyWLTMLKTWOUDLGH-PIGZVRMJSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid
CID 124693676
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
(2S)-1-propylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67785488
(2S)-1-(2-sulfanylethyl)pyrrolidine-2-carboxylic acid
CID 45116092
1-(2-aminoethyl)pyrrolidine-2-carboxylic acid
CID 63653380
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
1-[2-(1-methylpiperidin-2-yl)ethyl]piperidine-2-carboxylic acid
CID 43441253
1-(3-hydroxy-3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 79355389
CID 172742310
CID 172742310

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid (CID 125118755) is (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid is C[C@@H]1CC(CCN2CCC[C@H]2C(=O)O)C[C@H](C)C1.
What is the InChIKey of (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WLTMLKTWOUDLGH-PIGZVRMJSA-N. The full InChI is InChI=1S/C15H27NO2/c1-11-8-12(2)10-13(9-11)5-7-16-6-3-4-14(16)15(17)18/h11-14H,3-10H2,1-2H3,(H,17,18)/t11-,12+,13?,14-/m0/s1.
What are the key properties of (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3R,5S)-3,5-dimethylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125118755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).