(2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C29H34FN3O4 — CID 167188141

IUPAC(2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@]2(C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)CC1CO2
InChIInChI=1S/C29H34FN3O4/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)31-27(35)25-13-23(30)15-32(25)28(36)29-14-24(16-37-29)33(17-29)19(3)34/h4-12,18,23-26H,13-17H2,1-3H3,(H,31,35)/t23-,24?,25+,26+,29+/m1/s1
InChIKeyNFWKBKKJGRLROU-FBRGYJKSSA-N
MW507.61 g/mol
LogP3.34
Rot. Bonds6

About (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188141) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188141
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Name(2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@]2(C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)CC1CO2
InChIInChI=1S/C29H34FN3O4/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)31-27(35)25-13-23(30)15-32(25)28(36)29-14-24(16-37-29)33(17-29)19(3)34/h4-12,18,23-26H,13-17H2,1-3H3,(H,31,35)/t23-,24?,25+,26+,29+/m1/s1
InChIKeyNFWKBKKJGRLROU-FBRGYJKSSA-N
XLogP3.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-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-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188141) is (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@]2(C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)CC1CO2.
What is the InChIKey of (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NFWKBKKJGRLROU-FBRGYJKSSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)31-27(35)25-13-23(30)15-32(25)28(36)29-14-24(16-37-29)33(17-29)19(3)34/h4-12,18,23-26H,13-17H2,1-3H3,(H,31,35)/t23-,24?,25+,26+,29+/m1/s1.
What are the key properties of (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(1S)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).