(2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid

C12H19NO2 — CID 134853798

IUPAC(2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CC=C(N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C12H19NO2/c1-9-4-6-10(7-5-9)13-8-2-3-11(13)12(14)15/h6,9,11H,2-5,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyTXOAXJMGQDQNHB-KOLCDFICSA-N
MW209.29 g/mol
LogP2.24
Rot. Bonds2

About (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 134853798) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID134853798
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CC=C(N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C12H19NO2/c1-9-4-6-10(7-5-9)13-8-2-3-11(13)12(14)15/h6,9,11H,2-5,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyTXOAXJMGQDQNHB-KOLCDFICSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid (CID 134853798) is (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid is C[C@@H]1CC=C(N2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is TXOAXJMGQDQNHB-KOLCDFICSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9-4-6-10(7-5-9)13-8-2-3-11(13)12(14)15/h6,9,11H,2-5,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1.
What are the key properties of (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-4-methylcyclohexen-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134853798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).