ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate

C19H23NO4 — CID 130456883

IUPACethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1C(NC(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C19H23NO4/c1-2-23-18(21)16-14-8-10-15(11-9-14)17(16)20-19(22)24-12-13-6-4-3-5-7-13/h3-8,10,14-17H,2,9,11-12H2,1H3,(H,20,22)/t14-,15+,16?,17?/m1/s1
InChIKeyPHKAUWCEKXVVBJ-XNIRIUNOSA-N
MW329.40 g/mol
LogP3.06
Rot. Bonds5

About ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 130456883) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID130456883
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1C(NC(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C19H23NO4/c1-2-23-18(21)16-14-8-10-15(11-9-14)17(16)20-19(22)24-12-13-6-4-3-5-7-13/h3-8,10,14-17H,2,9,11-12H2,1H3,(H,20,22)/t14-,15+,16?,17?/m1/s1
InChIKeyPHKAUWCEKXVVBJ-XNIRIUNOSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R)-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

methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
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
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 75507587
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 130456883) is ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)C1C(NC(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is PHKAUWCEKXVVBJ-XNIRIUNOSA-N. The full InChI is InChI=1S/C19H23NO4/c1-2-23-18(21)16-14-8-10-15(11-9-14)17(16)20-19(22)24-12-13-6-4-3-5-7-13/h3-8,10,14-17H,2,9,11-12H2,1H3,(H,20,22)/t14-,15+,16?,17?/m1/s1.
What are the key properties of ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 130456883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).