(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H19NO3 — CID 36690462

IUPAC(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC)C(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyFVZDUKGVISGJCQ-UWVGGRQHSA-N
MW225.29 g/mol
LogP1.52
Rot. Bonds4

About (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 36690462) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID36690462
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC)C(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyFVZDUKGVISGJCQ-UWVGGRQHSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962048
6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55011704
(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7030737
6-[ethyl(oxolan-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60950820
(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104961983
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43570957
(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962318
6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60949932
(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962177
6-propanoylcyclohex-3-ene-1-carboxylic acid
CID 89112270
cis-(1R,2S)-N,N-diethyl-2-methylcyclopropane-1-carboxamide
CID 121226955

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 36690462) is (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCN(CC)C(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FVZDUKGVISGJCQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 36690462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).