(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H19NO3 — CID 98088700

IUPAC(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C17H19NO3/c1-17(16(20)21)13-8-7-12(9-13)14(17)15(19)18-10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3,(H,18,19)(H,20,21)/t12-,13-,14+,17-/m0/s1
InChIKeyWGVKJVVFEYTDBY-ZJOBFFGXSA-N
MW285.34 g/mol
LogP2.22
Rot. Bonds4

About (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98088700) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98088700
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C17H19NO3/c1-17(16(20)21)13-8-7-12(9-13)14(17)15(19)18-10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3,(H,18,19)(H,20,21)/t12-,13-,14+,17-/m0/s1
InChIKeyWGVKJVVFEYTDBY-ZJOBFFGXSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124754837
(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23350788
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 130757036
cis-(1R,2S)-N-benzyl-2-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 96564457
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 51291733
N-benzylcyclobutanecarboxamide
CID 730128

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98088700) is (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@]1(C(=O)O)[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WGVKJVVFEYTDBY-ZJOBFFGXSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(16(20)21)13-8-7-12(9-13)14(17)15(19)18-10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3,(H,18,19)(H,20,21)/t12-,13-,14+,17-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98088700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).