(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H24N2O4 — CID 1080158

IUPAC(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H24N2O4/c23-18(16-6-2-3-7-17(16)20(25)26)21-15-10-8-14(9-11-15)19(24)22-12-4-1-5-13-22/h2-3,8-11,16-17H,1,4-7,12-13H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1
InChIKeyXLQUTUSBPFBIPN-IRXDYDNUSA-N
MW356.42 g/mol
LogP2.92
Rot. Bonds4

About (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1080158) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1080158
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H24N2O4/c23-18(16-6-2-3-7-17(16)20(25)26)21-15-10-8-14(9-11-15)19(24)22-12-4-1-5-13-22/h2-3,8-11,16-17H,1,4-7,12-13H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1
InChIKeyXLQUTUSBPFBIPN-IRXDYDNUSA-N
XLogP2.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 52506416
(1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080168
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
(1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7372088
(1S,6S)-6-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6970208
(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558016
trans-(1S,2S)-2-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1080146
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1080158) is (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XLQUTUSBPFBIPN-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24N2O4/c23-18(16-6-2-3-7-17(16)20(25)26)21-15-10-8-14(9-11-15)19(24)22-12-4-1-5-13-22/h2-3,8-11,16-17H,1,4-7,12-13H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1080158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).