methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H21NO3 — CID 10736424

IUPACmethyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H21NO3/c1-26-21(25)22(23-20(24)16-10-6-3-7-11-16)18-13-12-17(14-18)19(22)15-8-4-2-5-9-15/h2-13,17-19H,14H2,1H3,(H,23,24)/t17-,18+,19-,22+/m1/s1
InChIKeyWMKGFXJQCRFSPS-MOXWOTFGSA-N
MW347.41 g/mol
LogP3.32
Rot. Bonds4

About methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10736424) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10736424
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Namemethyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H21NO3/c1-26-21(25)22(23-20(24)16-10-6-3-7-11-16)18-13-12-17(14-18)19(22)15-8-4-2-5-9-15/h2-13,17-19H,14H2,1H3,(H,23,24)/t17-,18+,19-,22+/m1/s1
InChIKeyWMKGFXJQCRFSPS-MOXWOTFGSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.32
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

(1R,2S,3R,4S)-2-benzamido-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10754708
(1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 101129508
dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate
CID 164673236
dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
CID 71665023
[(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 86749167
(1R,2R,3R,4S)-2-benzamido-3-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 11823874
dimethyl 4-benzamido-5-(furan-2-yl)-3-phenylpyrrolidine-2,4-dicarboxylate
CID 102097797
dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
CID 102097789
dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 134947772
methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11077030
(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone
CID 122581565
dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007316

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10736424) is methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@]1(NC(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WMKGFXJQCRFSPS-MOXWOTFGSA-N. The full InChI is InChI=1S/C22H21NO3/c1-26-21(25)22(23-20(24)16-10-6-3-7-11-16)18-13-12-17(14-18)19(22)15-8-4-2-5-9-15/h2-13,17-19H,14H2,1H3,(H,23,24)/t17-,18+,19-,22+/m1/s1.
What are the key properties of methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10736424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).