ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate

C18H21NO5 — CID 71732997

IUPACethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate
SMILESCCOC(=O)C[C@H]1OCc2ccccc2C[C@]1(C#N)C(=O)OCC
InChIInChI=1S/C18H21NO5/c1-3-22-16(20)9-15-18(12-19,17(21)23-4-2)10-13-7-5-6-8-14(13)11-24-15/h5-8,15H,3-4,9-11H2,1-2H3/t15-,18-/m1/s1
InChIKeyYQKUBCQCFPKEOL-CRAIPNDOSA-N
MW331.37 g/mol
LogP2.15
Rot. Bonds5

About ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate

ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate (PubChem CID 71732997) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate
PubChem CID71732997
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate
SMILESCCOC(=O)C[C@H]1OCc2ccccc2C[C@]1(C#N)C(=O)OCC
InChIInChI=1S/C18H21NO5/c1-3-22-16(20)9-15-18(12-19,17(21)23-4-2)10-13-7-5-6-8-14(13)11-24-15/h5-8,15H,3-4,9-11H2,1-2H3/t15-,18-/m1/s1
InChIKeyYQKUBCQCFPKEOL-CRAIPNDOSA-N
XLogP2.15
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate with MolForge

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Related Compounds

Diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate
CID 6712804
Ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate
CID 14669672
Ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate
CID 134899696
ethyl (1S,4R,5S)-5-(4-cyanophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 134945949
Heptanedioic acid, 2-cyano-3-oxo-5-(phenylmethoxy)-, 1,7-dimethyl ester, (5R)-
CID 134949606
ethyl (2R,3R,4S)-3-cyano-4-ethenyl-2,4-diphenyloxolane-3-carboxylate
CID 134950781
Hexanoic acid, 6-cyano-5-oxo-3-(phenylmethoxy)-, methyl ester, (3R)-
CID 134966427
dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate
CID 135021511
2-Methylbenzyl 2-cyano-2-methyl-3-phenylpropanoate
CID 145722550
Ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate
CID 162402868
dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate
CID 162402871
Ethyl 2-cyano-2-phenyl-5-phenylmethoxypentanoate
CID 17967247

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate (CID 71732997) is ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate is CCOC(=O)C[C@H]1OCc2ccccc2C[C@]1(C#N)C(=O)OCC.
What is the InChIKey of ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate?
The InChIKey is YQKUBCQCFPKEOL-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-22-16(20)9-15-18(12-19,17(21)23-4-2)10-13-7-5-6-8-14(13)11-24-15/h5-8,15H,3-4,9-11H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate?
ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-cyano-3-(2-ethoxy-2-oxoethyl)-3,5-dihydro-1H-2-benzoxepine-4-carboxylate is sourced from PubChem (CID 71732997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).