ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H21NO4 — CID 164670189

IUPACethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-2-22-17(20)15-13-8-9-14(10-13)16(15)19-18(21)23-11-12-6-4-3-5-7-12/h3-9,13-16H,2,10-11H2,1H3,(H,19,21)
InChIKeyCMASDAGMBZWOBC-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.67
Rot. Bonds5

About ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 164670189) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID164670189
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-2-22-17(20)15-13-8-9-14(10-13)16(15)19-18(21)23-11-12-6-4-3-5-7-12/h3-9,13-16H,2,10-11H2,1H3,(H,19,21)
InChIKeyCMASDAGMBZWOBC-UHFFFAOYSA-N
XLogP2.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-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

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
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
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
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 164670189) is ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1C2C=CC(C2)C1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CMASDAGMBZWOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-2-22-17(20)15-13-8-9-14(10-13)16(15)19-18(21)23-11-12-6-4-3-5-7-12/h3-9,13-16H,2,10-11H2,1H3,(H,19,21).
What are the key properties of ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 164670189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).