(2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C31H38FN3O3 — CID 165139026

IUPAC(2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC2(CC1)CC2C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C31H38FN3O3/c1-20(2)22-9-11-24(12-10-22)28(23-7-5-4-6-8-23)33-29(37)27-17-25(32)19-35(27)30(38)26-18-31(26)13-15-34(16-14-31)21(3)36/h4-12,20,25-28H,13-19H2,1-3H3,(H,33,37)/t25-,26?,27+,28+/m1/s1
InChIKeyOCXSFSUWZLWDEF-LBSFNXSNSA-N
MW519.66 g/mol
LogP4.60
Rot. Bonds6

About (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139026) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139026
Molecular FormulaC31H38FN3O3
Molecular Weight519.66 g/mol
Exact Mass519.29
IUPAC Name(2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC2(CC1)CC2C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C31H38FN3O3/c1-20(2)22-9-11-24(12-10-22)28(23-7-5-4-6-8-23)33-29(37)27-17-25(32)19-35(27)30(38)26-18-31(26)13-15-34(16-14-31)21(3)36/h4-12,20,25-28H,13-19H2,1-3H3,(H,33,37)/t25-,26?,27+,28+/m1/s1
InChIKeyOCXSFSUWZLWDEF-LBSFNXSNSA-N
XLogP4.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139026) is (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC2(CC1)CC2C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OCXSFSUWZLWDEF-LBSFNXSNSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-20(2)22-9-11-24(12-10-22)28(23-7-5-4-6-8-23)33-29(37)27-17-25(32)19-35(27)30(38)26-18-31(26)13-15-34(16-14-31)21(3)36/h4-12,20,25-28H,13-19H2,1-3H3,(H,33,37)/t25-,26?,27+,28+/m1/s1.
What are the key properties of (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 519.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).