benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C23H23NO4 — CID 101268069

IUPACbenzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(N[C@H]1[C@@H](C(=O)OCc2ccccc2)[C@@H]2C=C[C@H]1C2)OCc1ccccc1
InChIInChI=1S/C23H23NO4/c25-22(27-14-16-7-3-1-4-8-16)20-18-11-12-19(13-18)21(20)24-23(26)28-15-17-9-5-2-6-10-17/h1-12,18-21H,13-15H2,(H,24,26)/t18-,19+,20+,21-/m1/s1
InChIKeyVJCDPIYKLLITCN-IVAOSVALSA-N
MW377.44 g/mol
LogP3.85
Rot. Bonds6

About benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate

benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101268069) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101268069
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namebenzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(N[C@H]1[C@@H](C(=O)OCc2ccccc2)[C@@H]2C=C[C@H]1C2)OCc1ccccc1
InChIInChI=1S/C23H23NO4/c25-22(27-14-16-7-3-1-4-8-16)20-18-11-12-19(13-18)21(20)24-23(26)28-15-17-9-5-2-6-10-17/h1-12,18-21H,13-15H2,(H,24,26)/t18-,19+,20+,21-/m1/s1
InChIKeyVJCDPIYKLLITCN-IVAOSVALSA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 75507587
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 124709082
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101268069) is benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(N[C@H]1[C@@H](C(=O)OCc2ccccc2)[C@@H]2C=C[C@H]1C2)OCc1ccccc1.
What is the InChIKey of benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VJCDPIYKLLITCN-IVAOSVALSA-N. The full InChI is InChI=1S/C23H23NO4/c25-22(27-14-16-7-3-1-4-8-16)20-18-11-12-19(13-18)21(20)24-23(26)28-15-17-9-5-2-6-10-17/h1-12,18-21H,13-15H2,(H,24,26)/t18-,19+,20+,21-/m1/s1.
What are the key properties of benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101268069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).