(1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid

C17H19NO5 — CID 7045611

IUPAC(1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@H](C(=O)O)[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H19NO5/c1-10-2-4-12(17(20)21)13(6-10)16(19)18-8-11-3-5-14-15(7-11)23-9-22-14/h2-3,5,7,12-13H,4,6,8-9H2,1H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyRRJNVSTZJCFTLZ-QWHCGFSZSA-N
MW317.34 g/mol
LogP2.09
Rot. Bonds4

About (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 7045611) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID7045611
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@H](C(=O)O)[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H19NO5/c1-10-2-4-12(17(20)21)13(6-10)16(19)18-8-11-3-5-14-15(7-11)23-9-22-14/h2-3,5,7,12-13H,4,6,8-9H2,1H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyRRJNVSTZJCFTLZ-QWHCGFSZSA-N
XLogP2.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
(1R,2R,3S,4R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720814
(1R,2S,3R,4S)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11879256
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109136687
cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153991
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(2-fluorophenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135882
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide
CID 109136731
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid (CID 7045611) is (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CC[C@H](C(=O)O)[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is RRJNVSTZJCFTLZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10-2-4-12(17(20)21)13(6-10)16(19)18-8-11-3-5-14-15(7-11)23-9-22-14/h2-3,5,7,12-13H,4,6,8-9H2,1H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7045611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).