(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid

C13H23NO2 — CID 110838436

IUPAC(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C)CCC(N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H23NO2/c1-13(2)7-5-10(6-8-13)14-9-3-4-11(14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyYCFBPKCMMZYSBL-NSHDSACASA-N
MW225.33 g/mol
LogP2.50
Rot. Bonds2

About (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid (PubChem CID 110838436) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid
PubChem CID110838436
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C)CCC(N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H23NO2/c1-13(2)7-5-10(6-8-13)14-9-3-4-11(14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyYCFBPKCMMZYSBL-NSHDSACASA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
CID 51892046
(2S)-1-cyclohexylpyrrolidine-2-carboxylic acid;hydrochloride
CID 141195485
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid
CID 65073070
1-(4-propan-2-ylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 65056479
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid;hydrochloride
CID 67945691
1-(3-methylcyclobutyl)pyrrolidine-2-carboxylic acid
CID 103565045
(2R)-1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51980114
1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51063851
(2S)-1-(1-methylpiperidin-4-yl)piperidine-2-carboxylic acid
CID 68690983
(2S)-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
CID 83618259
1-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 61195156

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid (CID 110838436) is (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid is CC1(C)CCC(N2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YCFBPKCMMZYSBL-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2)7-5-10(6-8-13)14-9-3-4-11(14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 110838436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).