(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C13H20N2O3 — CID 104962268

IUPAC(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NC1CCNCC1
InChIInChI=1S/C13H20N2O3/c16-12(15-9-5-7-14-8-6-9)10-3-1-2-4-11(10)13(17)18/h1-2,9-11,14H,3-8H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyGPFCQNJGYOWGAG-MNOVXSKESA-N
MW252.31 g/mol
LogP0.52
Rot. Bonds3

About (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962268) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962268
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NC1CCNCC1
InChIInChI=1S/C13H20N2O3/c16-12(15-9-5-7-14-8-6-9)10-3-1-2-4-11(10)13(17)18/h1-2,9-11,14H,3-8H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyGPFCQNJGYOWGAG-MNOVXSKESA-N
XLogP0.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40569411
(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 51427698
(1S,6R)-6-[(4-hydroxycyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93365688
(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962133
6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 63363591
(1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114118848
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
N-piperidin-4-ylcyclopropanecarboxamide
CID 1445166
(1S,6R)-6-[(1,2-dimethylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962614
(1R,2S)-1-N-[(1R)-cyclohex-3-en-1-yl]-2-N-[(1S)-cyclohex-3-en-1-yl]cyclohex-4-ene-1,2-dicarboxamide
CID 97326490
(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11894945
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962268) is (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NC1CCNCC1.
What is the InChIKey of (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GPFCQNJGYOWGAG-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20N2O3/c16-12(15-9-5-7-14-8-6-9)10-3-1-2-4-11(10)13(17)18/h1-2,9-11,14H,3-8H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).