(1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H13FN2O3 — CID 114052653

IUPAC(1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)nc1
InChIInChI=1S/C13H13FN2O3/c14-11-6-5-8(7-15-11)16-12(17)9-3-1-2-4-10(9)13(18)19/h1-2,5-7,9-10H,3-4H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeySBAZJSPXAONYDQ-ZJUUUORDSA-N
MW264.26 g/mol
LogP1.83
Rot. Bonds3

About (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 114052653) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID114052653
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name(1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)nc1
InChIInChI=1S/C13H13FN2O3/c14-11-6-5-8(7-15-11)16-12(17)9-3-1-2-4-10(9)13(18)19/h1-2,5-7,9-10H,3-4H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeySBAZJSPXAONYDQ-ZJUUUORDSA-N
XLogP1.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
6-(1,2-oxazol-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 62903979
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 116812689
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
(1S,6R)-6-[(3-chloro-5-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107363761
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 1224876
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 114052653) is (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)nc1.
What is the InChIKey of (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SBAZJSPXAONYDQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-11-6-5-8(7-15-11)16-12(17)9-3-1-2-4-10(9)13(18)19/h1-2,5-7,9-10H,3-4H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 114052653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).