(1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

C19H23NO3 — CID 7393392

IUPAC(1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H23NO3/c1-12-18(2,3)14-6-7-19(12,9-14)17(21)20-10-13-4-5-15-16(8-13)23-11-22-15/h4-5,8,14H,1,6-7,9-11H2,2-3H3,(H,20,21)/t14-,19-/m0/s1
InChIKeyOCHBBYWDBVERID-LIRRHRJNSA-N
MW313.40 g/mol
LogP3.41
Rot. Bonds3

About (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

(1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 7393392) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
PubChem CID7393392
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H23NO3/c1-12-18(2,3)14-6-7-19(12,9-14)17(21)20-10-13-4-5-15-16(8-13)23-11-22-15/h4-5,8,14H,1,6-7,9-11H2,2-3H3,(H,20,21)/t14-,19-/m0/s1
InChIKeyOCHBBYWDBVERID-LIRRHRJNSA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858651
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 108508541
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (CID 7393392) is (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is OCHBBYWDBVERID-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12-18(2,3)14-6-7-19(12,9-14)17(21)20-10-13-4-5-15-16(8-13)23-11-22-15/h4-5,8,14H,1,6-7,9-11H2,2-3H3,(H,20,21)/t14-,19-/m0/s1.
What are the key properties of (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
(1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 7393392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).