N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide

C17H22FN3O4 — CID 122513394

IUPACN-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCN(C(=O)C(=O)NC(C)CO)C2)ccc1F
InChIInChI=1S/C17H22FN3O4/c1-10-7-13(3-4-14(10)18)20-15(23)12-5-6-21(8-12)17(25)16(24)19-11(2)9-22/h3-4,7,11-12,22H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyDWSXNNWIDCDNSC-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.42
Rot. Bonds4

About N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide (PubChem CID 122513394) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
PubChem CID122513394
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC NameN-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCN(C(=O)C(=O)NC(C)CO)C2)ccc1F
InChIInChI=1S/C17H22FN3O4/c1-10-7-13(3-4-14(10)18)20-15(23)12-5-6-21(8-12)17(25)16(24)19-11(2)9-22/h3-4,7,11-12,22H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyDWSXNNWIDCDNSC-UHFFFAOYSA-N
XLogP0.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 122535382
(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
(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
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 155637010

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide (CID 122513394) is N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide is Cc1cc(NC(=O)C2CCN(C(=O)C(=O)NC(C)CO)C2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide?
The InChIKey is DWSXNNWIDCDNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-10-7-13(3-4-14(10)18)20-15(23)12-5-6-21(8-12)17(25)16(24)19-11(2)9-22/h3-4,7,11-12,22H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide?
N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122513394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).