1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid

C12H17NO5 — CID 168690108

IUPAC1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCCC(N2CC(C(=O)O)CC2=O)C1
InChIInChI=1S/C12H17NO5/c14-10-5-8(12(17)18)6-13(10)9-3-1-2-7(4-9)11(15)16/h7-9H,1-6H2,(H,15,16)(H,17,18)
InChIKeyLQMWMBQSVPSCRQ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.56
Rot. Bonds3

About 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690108) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690108
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCCC(N2CC(C(=O)O)CC2=O)C1
InChIInChI=1S/C12H17NO5/c14-10-5-8(12(17)18)6-13(10)9-3-1-2-7(4-9)11(15)16/h7-9H,1-6H2,(H,15,16)(H,17,18)
InChIKeyLQMWMBQSVPSCRQ-UHFFFAOYSA-N
XLogP0.56
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2837862
1-(4-Methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967410
2-[Di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
1-(3-Cyclohexylpropanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363784
(3R,4R)-1-(cyclohexanecarbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980215
4,4-Difluoro-2,5-bis(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 118208243
Dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate
CID 11219528
2-[1-(4,4-Difluorocyclohexanecarbonyl)pyrrolidin-2-yl]acetic acid
CID 81930116
2-[1-(3-Fluorocyclohexanecarbonyl)pyrrolidin-2-yl]acetic acid
CID 122129412
cis-(1R,2S)-2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 750903
1-Cyclohexylmethyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 11310675
2-Azaspiro[4.5]decane-2,4-dicarboxylic acid
CID 18388348

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690108) is 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CCCC(N2CC(C(=O)O)CC2=O)C1.
What is the InChIKey of 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LQMWMBQSVPSCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-10-5-8(12(17)18)6-13(10)9-3-1-2-7(4-9)11(15)16/h7-9H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).