1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide

C18H24FN3O3 — CID 122535382

IUPAC1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
SMILESCC[C@@H](C)NC(=O)C(=O)N1CCC(C(=O)Nc2ccc(F)c(C)c2)C1
InChIInChI=1S/C18H24FN3O3/c1-4-12(3)20-17(24)18(25)22-8-7-13(10-22)16(23)21-14-5-6-15(19)11(2)9-14/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H,20,24)(H,21,23)/t12-,13?/m1/s1
InChIKeyGVQAKKFWVJUYAU-PZORYLMUSA-N
MW349.41 g/mol
LogP1.84
Rot. Bonds4

About 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide

1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 122535382) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID122535382
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
SMILESCC[C@@H](C)NC(=O)C(=O)N1CCC(C(=O)Nc2ccc(F)c(C)c2)C1
InChIInChI=1S/C18H24FN3O3/c1-4-12(3)20-17(24)18(25)22-8-7-13(10-22)16(23)21-14-5-6-15(19)11(2)9-14/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H,20,24)(H,21,23)/t12-,13?/m1/s1
InChIKeyGVQAKKFWVJUYAU-PZORYLMUSA-N
XLogP1.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 122513394
(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 129208964
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
CID 159674800
N-(3,4-difluorophenyl)-1-(2-ethylbutanoyl)piperidine-4-carboxamide
CID 113008986
(3S)-1-cyclopentylsulfonyl-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 118877225
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
(3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 118039071
N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide
CID 122513388
(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide
CID 86301719
N-(3,4-difluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31786532
2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 91650914

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide (CID 122535382) is 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide is CC[C@@H](C)NC(=O)C(=O)N1CCC(C(=O)Nc2ccc(F)c(C)c2)C1.
What is the InChIKey of 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is GVQAKKFWVJUYAU-PZORYLMUSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-4-12(3)20-17(24)18(25)22-8-7-13(10-22)16(23)21-14-5-6-15(19)11(2)9-14/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H,20,24)(H,21,23)/t12-,13?/m1/s1.
What are the key properties of 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide?
1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 122535382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).