(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C13H16N2O3 — CID 114181898

IUPAC(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C13H16N2O3/c16-12(15-8-9-5-6-14-7-9)10-3-1-2-4-11(10)13(17)18/h1-2,5-7,10-11,14H,3-4,8H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyZZUQADXFHJOJNH-MNOVXSKESA-N
MW248.28 g/mol
LogP1.30
Rot. Bonds4

About (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 114181898) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID114181898
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C13H16N2O3/c16-12(15-8-9-5-6-14-7-9)10-3-1-2-4-11(10)13(17)18/h1-2,5-7,10-11,14H,3-4,8H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyZZUQADXFHJOJNH-MNOVXSKESA-N
XLogP1.30
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114181906
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106384464
5-methyl-N-(1H-pyrrol-3-ylmethyl)oxolane-2-carboxamide
CID 106385224
N-(1H-pyrrol-3-ylmethyl)cycloheptanecarboxamide
CID 106385859
2-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165433
2-ethyl-N-(1H-pyrrol-3-ylmethyl)oxolane-3-carboxamide
CID 106386035
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
4-(hydroxymethyl)-N-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxamide
CID 115151200
N-(1H-pyrrol-3-ylmethyl)pyrrolidine-2-carboxamide
CID 82491181
(1S,6R)-6-[(2-methylpyrazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 26871279
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 114181898) is (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cc[nH]c1.
What is the InChIKey of (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZZUQADXFHJOJNH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12(15-8-9-5-6-14-7-9)10-3-1-2-4-11(10)13(17)18/h1-2,5-7,10-11,14H,3-4,8H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 114181898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).