(1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate

C17H16NO6- — CID 7405818

IUPAC(1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-])OCO2
InChIInChI=1S/C17H17NO6/c1-9(19)12-6-14-15(24-8-23-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(21)22/h2-3,6-7,10-11H,4-5,8H2,1H3,(H,18,20)(H,21,22)/p-1/t10-,11+/m1/s1
InChIKeyDXCJOVYKWBFLDA-MNOVXSKESA-M
MW330.32 g/mol
LogP0.89
Rot. Bonds4

About (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7405818) has the molecular formula C17H16NO6- and a molecular weight of 330.32 g/mol. Its IUPAC name is (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7405818
Molecular FormulaC17H16NO6-
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name(1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-])OCO2
InChIInChI=1S/C17H17NO6/c1-9(19)12-6-14-15(24-8-23-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(21)22/h2-3,6-7,10-11H,4-5,8H2,1H3,(H,18,20)(H,21,22)/p-1/t10-,11+/m1/s1
InChIKeyDXCJOVYKWBFLDA-MNOVXSKESA-M
XLogP0.89
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 47099404
N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51262064
trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52905625
cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 52534380
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
(1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528918
(1R,6R)-6-[[6-[(Z)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 28693218
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
CID 40558372
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
CID 6936152
N-(6-acetyl-1,3-benzodioxol-5-yl)-3,5-difluorobenzamide
CID 18076884

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7405818) is (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is CC(=O)c1cc2c(cc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-])OCO2.
What is the InChIKey of (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is DXCJOVYKWBFLDA-MNOVXSKESA-M. The full InChI is InChI=1S/C17H17NO6/c1-9(19)12-6-14-15(24-8-23-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(21)22/h2-3,6-7,10-11H,4-5,8H2,1H3,(H,18,20)(H,21,22)/p-1/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7405818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).