methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate

C16H17NO4 — CID 11077030

IUPACmethyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)c2ccccc2)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C16H17NO4/c1-21-15(20)16(12-8-7-11(9-12)13(16)18)17-14(19)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,17,19)/t11-,12+,16-/m0/s1
InChIKeyWEAPONDLQFYMIO-OZVIIMIRSA-N
MW287.31 g/mol
LogP1.33
Rot. Bonds3

About methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11077030) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11077030
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)c2ccccc2)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C16H17NO4/c1-21-15(20)16(12-8-7-11(9-12)13(16)18)17-14(19)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,17,19)/t11-,12+,16-/m0/s1
InChIKeyWEAPONDLQFYMIO-OZVIIMIRSA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
trans-methyl (1S,2R)-1-benzamido-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 23260433
methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate
CID 101179981
cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate
CID 15342597
methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10736424
dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate
CID 164673236
[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 101229532
[(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone
CID 92527265
(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
CID 98516588
N-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)benzamide
CID 18463125
(1R,2R,3R,4S)-2-benzamido-3-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 11823874
N-(2-tricyclo[5.2.1.02,6]decanyl)benzamide
CID 91038848

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 11077030) is methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@]1(NC(=O)c2ccccc2)C(=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WEAPONDLQFYMIO-OZVIIMIRSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-15(20)16(12-8-7-11(9-12)13(16)18)17-14(19)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,17,19)/t11-,12+,16-/m0/s1.
What are the key properties of methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11077030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).