methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate

C18H21NO4 — CID 134950616

IUPACmethyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=C[C@H](CC2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-22-17(20)15-13-7-9-14(10-8-13)16(15)19-18(21)23-11-12-5-3-2-4-6-12/h2-7,9,13-16H,8,10-11H2,1H3,(H,19,21)/t13?,14-,15?,16?/m1/s1
InChIKeyIOTVMXIDALEWBF-PYEOEOCKSA-N
MW315.37 g/mol
LogP2.67
Rot. Bonds4

About methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 134950616) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID134950616
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=C[C@H](CC2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-22-17(20)15-13-7-9-14(10-8-13)16(15)19-18(21)23-11-12-5-3-2-4-6-12/h2-7,9,13-16H,8,10-11H2,1H3,(H,19,21)/t13?,14-,15?,16?/m1/s1
InChIKeyIOTVMXIDALEWBF-PYEOEOCKSA-N
XLogP2.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-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

ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
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
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 75507587
benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 124709082
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 134950616) is methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)C1C2C=C[C@H](CC2)C1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is IOTVMXIDALEWBF-PYEOEOCKSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-17(20)15-13-7-9-14(10-8-13)16(15)19-18(21)23-11-12-5-3-2-4-6-12/h2-7,9,13-16H,8,10-11H2,1H3,(H,19,21)/t13?,14-,15?,16?/m1/s1.
What are the key properties of methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 134950616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).