1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C30H36FN3O4 — CID 165138888

IUPAC1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC2(CC(C(=O)N3CC(F)CC3C(=O)NC(c3ccccc3)c3ccc(C(C)C)cc3)CO2)C1
InChIInChI=1S/C30H36FN3O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(36)26-13-25(31)15-34(26)29(37)24-14-30(38-16-24)17-33(18-30)20(3)35/h4-12,19,24-27H,13-18H2,1-3H3,(H,32,36)
InChIKeyJWRKEBZQCYUGGZ-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.59
Rot. Bonds6

About 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138888) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138888
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC2(CC(C(=O)N3CC(F)CC3C(=O)NC(c3ccccc3)c3ccc(C(C)C)cc3)CO2)C1
InChIInChI=1S/C30H36FN3O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(36)26-13-25(31)15-34(26)29(37)24-14-30(38-16-24)17-33(18-30)20(3)35/h4-12,19,24-27H,13-18H2,1-3H3,(H,32,36)
InChIKeyJWRKEBZQCYUGGZ-UHFFFAOYSA-N
XLogP3.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138888) is 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CC2(CC(C(=O)N3CC(F)CC3C(=O)NC(c3ccccc3)c3ccc(C(C)C)cc3)CO2)C1.
What is the InChIKey of 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is JWRKEBZQCYUGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(36)26-13-25(31)15-34(26)29(37)24-14-30(38-16-24)17-33(18-30)20(3)35/h4-12,19,24-27H,13-18H2,1-3H3,(H,32,36).
What are the key properties of 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).