cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid

C13H18N2O3 — CID 114181899

IUPACcis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C13H18N2O3/c16-12(15-8-9-5-6-14-7-9)10-3-1-2-4-11(10)13(17)18/h5-7,10-11,14H,1-4,8H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyLKXAZDZTKVFRNH-MNOVXSKESA-N
MW250.30 g/mol
LogP1.52
Rot. Bonds4

About cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 114181899) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID114181899
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namecis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C13H18N2O3/c16-12(15-8-9-5-6-14-7-9)10-3-1-2-4-11(10)13(17)18/h5-7,10-11,14H,1-4,8H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyLKXAZDZTKVFRNH-MNOVXSKESA-N
XLogP1.52
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 114181899) is cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1cc[nH]c1.
What is the InChIKey of cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is LKXAZDZTKVFRNH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N2O3/c16-12(15-8-9-5-6-14-7-9)10-3-1-2-4-11(10)13(17)18/h5-7,10-11,14H,1-4,8H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114181899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).