ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate

C31H38FN3O4 — CID 118897976

IUPACethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NOC3(C2)CN(Cc2cc(C4CC4)c(-c4ccc(F)cc4)cc2OCC)C3)CC1
InChIInChI=1S/C31H38FN3O4/c1-3-37-28-16-27(22-7-9-25(32)10-8-22)26(21-5-6-21)15-24(28)18-34-19-31(20-34)17-29(33-39-31)35-13-11-23(12-14-35)30(36)38-4-2/h7-10,15-16,21,23H,3-6,11-14,17-20H2,1-2H3
InChIKeyLWMHKZANGNJQBH-UHFFFAOYSA-N
MW535.66 g/mol
LogP5.33
Rot. Bonds8

About ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate

ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate (PubChem CID 118897976) has the molecular formula C31H38FN3O4 and a molecular weight of 535.66 g/mol. Its IUPAC name is ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
PubChem CID118897976
Molecular FormulaC31H38FN3O4
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC Nameethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NOC3(C2)CN(Cc2cc(C4CC4)c(-c4ccc(F)cc4)cc2OCC)C3)CC1
InChIInChI=1S/C31H38FN3O4/c1-3-37-28-16-27(22-7-9-25(32)10-8-22)26(21-5-6-21)15-24(28)18-34-19-31(20-34)17-29(33-39-31)35-13-11-23(12-14-35)30(36)38-4-2/h7-10,15-16,21,23H,3-6,11-14,17-20H2,1-2H3
InChIKeyLWMHKZANGNJQBH-UHFFFAOYSA-N
XLogP5.33
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-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 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
CID 118897913
ethyl 1-[2-[[2-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898146
ethyl 1-[2-[[5-cyclopropyl-4-(2,6-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897871
ethyl 1-[2-[[5-cyclopropyl-4-(3,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897978
ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 90423666
ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898166
ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897699
1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118898078
ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897783
ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898095
7-(4-ethoxycarbonylpiperidin-1-yl)-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylic acid
CID 90423701
1-[2-[(3-cyclopropyl-5-ethoxy-4-phenylphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897616

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate (CID 118897976) is ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NOC3(C2)CN(Cc2cc(C4CC4)c(-c4ccc(F)cc4)cc2OCC)C3)CC1.
What is the InChIKey of ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate?
The InChIKey is LWMHKZANGNJQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-3-37-28-16-27(22-7-9-25(32)10-8-22)26(21-5-6-21)15-24(28)18-34-19-31(20-34)17-29(33-39-31)35-13-11-23(12-14-35)30(36)38-4-2/h7-10,15-16,21,23H,3-6,11-14,17-20H2,1-2H3.
What are the key properties of ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate?
ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate has a molecular weight of 535.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118897976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).