1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid

C13H22N2O3 — CID 168690671

IUPAC1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCN(C)C1CCC(N2CC(C(=O)O)CC2=O)CC1
InChIInChI=1S/C13H22N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyWJCSBEQDXQRYCP-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.79
Rot. Bonds3

About 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690671) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690671
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCN(C)C1CCC(N2CC(C(=O)O)CC2=O)CC1
InChIInChI=1S/C13H22N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyWJCSBEQDXQRYCP-UHFFFAOYSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 43614759
5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid
CID 168691287
2-[cyclopropyl-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)amino]acetic acid
CID 54946145
1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 60717522
(3R)-1-cyclopropyl-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 95280942
2-[methyl-[1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119172024
(3R)-N,1-dicyclopropyl-N-(4-ethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
CID 97096733
(6R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 129388955
(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 86727694
(6S,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 86727879
1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690108
(3S)-1-[(3R)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124682709

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690671) is 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid is CN(C)C1CCC(N2CC(C(=O)O)CC2=O)CC1.
What is the InChIKey of 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WJCSBEQDXQRYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h9-11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).