(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C15H18N2O — CID 130757036

IUPAC(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN[C@H]1[C@@H](C(=O)NCc2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H18N2O/c16-14-12-7-6-11(8-12)13(14)15(18)17-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9,16H2,(H,17,18)/t11-,12+,13+,14-/m1/s1
InChIKeyDNYAPDYFCXAYQH-ZOBORPQBSA-N
MW242.32 g/mol
LogP1.45
Rot. Bonds3

About (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 130757036) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID130757036
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN[C@H]1[C@@H](C(=O)NCc2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H18N2O/c16-14-12-7-6-11(8-12)13(14)15(18)17-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9,16H2,(H,17,18)/t11-,12+,13+,14-/m1/s1
InChIKeyDNYAPDYFCXAYQH-ZOBORPQBSA-N
XLogP1.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.45
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,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
N-benzyladamantane-2-carboxamide
CID 51191471
(2S,3R)-3-amino-N-prop-2-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166441037
cis-(2S,3R)-N-benzyl-2,3-diphenylcyclopropane-1-carboxamide
CID 101216317
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
(1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124718862
(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbohydrazide
CID 11205990
(1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 136832348
3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3564825
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 130757036) is (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide is N[C@H]1[C@@H](C(=O)NCc2ccccc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is DNYAPDYFCXAYQH-ZOBORPQBSA-N. The full InChI is InChI=1S/C15H18N2O/c16-14-12-7-6-11(8-12)13(14)15(18)17-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9,16H2,(H,17,18)/t11-,12+,13+,14-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 242.32 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 130757036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).