(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H19NO3 — CID 104961983

IUPAC(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=CCN(CC=C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H19NO3/c1-3-9-15(10-4-2)13(16)11-7-5-6-8-12(11)14(17)18/h3-6,11-12H,1-2,7-10H2,(H,17,18)/t11-,12+/m1/s1
InChIKeyRFZDQZWLFROWAM-NEPJUHHUSA-N
MW249.31 g/mol
LogP1.85
Rot. Bonds6

About (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104961983) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104961983
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=CCN(CC=C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H19NO3/c1-3-9-15(10-4-2)13(16)11-7-5-6-8-12(11)14(17)18/h3-6,11-12H,1-2,7-10H2,(H,17,18)/t11-,12+/m1/s1
InChIKeyRFZDQZWLFROWAM-NEPJUHHUSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.85
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

cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7040089
2-[bis(prop-2-enyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390269
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7030737
2-[ethyl(prop-2-enyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391246
6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55011704
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
4-ethyl-2-[ethyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114512018
(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962318
N,N-bis(prop-2-enyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 15204421
6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43570957
(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962177

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104961983) is (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is C=CCN(CC=C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RFZDQZWLFROWAM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-9-15(10-4-2)13(16)11-7-5-6-8-12(11)14(17)18/h3-6,11-12H,1-2,7-10H2,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104961983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).