(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

C17H18FN3O3 — CID 125135854

IUPAC(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cnc(CNC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccc(F)cc2)o1
InChIInChI=1S/C17H18FN3O3/c1-10-8-19-14(24-10)9-20-17(23)13-7-15(22)21(2)16(13)11-3-5-12(18)6-4-11/h3-6,8,13,16H,7,9H2,1-2H3,(H,20,23)/t13-,16+/m0/s1
InChIKeySDDOJDGWKASSTN-XJKSGUPXSA-N
MW331.35 g/mol
LogP1.96
Rot. Bonds4

About (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 125135854) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID125135854
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cnc(CNC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccc(F)cc2)o1
InChIInChI=1S/C17H18FN3O3/c1-10-8-19-14(24-10)9-20-17(23)13-7-15(22)21(2)16(13)11-3-5-12(18)6-4-11/h3-6,8,13,16H,7,9H2,1-2H3,(H,20,23)/t13-,16+/m0/s1
InChIKeySDDOJDGWKASSTN-XJKSGUPXSA-N
XLogP1.96
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US9815796, Example 676
CID 139268591
(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138400
(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139086
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139675
(2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 167188716
N-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 47055602
3-Fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile
CID 71927235
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-N-[1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
CID 71928343
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 71928366
N-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 71928368
N-methyl-3-[[3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]methyl]benzamide
CID 71928396
N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-(3-phenylpropyl)pyrrolidin-3-amine
CID 71928404

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 125135854) is (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1cnc(CNC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccc(F)cc2)o1.
What is the InChIKey of (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SDDOJDGWKASSTN-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-10-8-19-14(24-10)9-20-17(23)13-7-15(22)21(2)16(13)11-3-5-12(18)6-4-11/h3-6,8,13,16H,7,9H2,1-2H3,(H,20,23)/t13-,16+/m0/s1.
What are the key properties of (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 125135854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).