cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

C12H18N2O4 — CID 106184592

IUPACcis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C1CC(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CN1
InChIInChI=1S/C12H18N2O4/c15-10-5-7(6-13-10)14-11(16)8-3-1-2-4-9(8)12(17)18/h7-9H,1-6H2,(H,13,15)(H,14,16)(H,17,18)/t7?,8-,9+/m1/s1
InChIKeyQGYZEMKVNVQJJM-ASODMVGOSA-N
MW254.29 g/mol
LogP-0.12
Rot. Bonds3

About cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 106184592) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID106184592
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namecis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C1CC(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CN1
InChIInChI=1S/C12H18N2O4/c15-10-5-7(6-13-10)14-11(16)8-3-1-2-4-9(8)12(17)18/h7-9H,1-6H2,(H,13,15)(H,14,16)(H,17,18)/t7?,8-,9+/m1/s1
InChIKeyQGYZEMKVNVQJJM-ASODMVGOSA-N
XLogP-0.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 106184592) is cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is O=C1CC(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CN1.
What is the InChIKey of cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QGYZEMKVNVQJJM-ASODMVGOSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-10-5-7(6-13-10)14-11(16)8-3-1-2-4-9(8)12(17)18/h7-9H,1-6H2,(H,13,15)(H,14,16)(H,17,18)/t7?,8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106184592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).