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

C20H24N2O4 — CID 1080168

IUPAC(1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C20H24N2O4/c23-18(16-9-2-3-10-17(16)20(25)26)21-15-8-6-7-14(13-15)19(24)22-11-4-1-5-12-22/h2-3,6-8,13,16-17H,1,4-5,9-12H2,(H,21,23)(H,25,26)/t16-,17+/m1/s1
InChIKeyXMSLPTJAWDQIRU-SJORKVTESA-N
MW356.42 g/mol
LogP2.92
Rot. Bonds4

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

(1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1080168) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1080168
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C20H24N2O4/c23-18(16-9-2-3-10-17(16)20(25)26)21-15-8-6-7-14(13-15)19(24)22-11-4-1-5-12-22/h2-3,6-8,13,16-17H,1,4-5,9-12H2,(H,21,23)(H,25,26)/t16-,17+/m1/s1
InChIKeyXMSLPTJAWDQIRU-SJORKVTESA-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-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080158
trans-(1S,2S)-2-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964103
cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28637437
(1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 94065357
(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599038
N-[3-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119740159
N-[3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31611202
(2S,4S)-2-methyl-N-[3-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 120624438
2-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 55647883
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349
(2S,4S)-2-methyl-N-[3-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120624437

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1080168) is (1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1.
What is the InChIKey of (1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XMSLPTJAWDQIRU-SJORKVTESA-N. The full InChI is InChI=1S/C20H24N2O4/c23-18(16-9-2-3-10-17(16)20(25)26)21-15-8-6-7-14(13-15)19(24)22-11-4-1-5-12-22/h2-3,6-8,13,16-17H,1,4-5,9-12H2,(H,21,23)(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[3-(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,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1080168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).