(2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide

C14H13ClF2N2O3 — CID 155717809

IUPAC(2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide
SMILESC[C@H]1C(C(=O)Nc2ccc(F)c(Cl)c2F)CCN1C(=O)C=O
InChIInChI=1S/C14H13ClF2N2O3/c1-7-8(4-5-19(7)11(21)6-20)14(22)18-10-3-2-9(16)12(15)13(10)17/h2-3,6-8H,4-5H2,1H3,(H,18,22)/t7-,8?/m0/s1
InChIKeyUSPVSZKZVMAMON-JAMMHHFISA-N
MW330.72 g/mol
LogP1.99
Rot. Bonds3

About (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide

(2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide (PubChem CID 155717809) has the molecular formula C14H13ClF2N2O3 and a molecular weight of 330.72 g/mol. Its IUPAC name is (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide
PubChem CID155717809
Molecular FormulaC14H13ClF2N2O3
Molecular Weight330.72 g/mol
Exact Mass330.06
IUPAC Name(2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide
SMILESC[C@H]1C(C(=O)Nc2ccc(F)c(Cl)c2F)CCN1C(=O)C=O
InChIInChI=1S/C14H13ClF2N2O3/c1-7-8(4-5-19(7)11(21)6-20)14(22)18-10-3-2-9(16)12(15)13(10)17/h2-3,6-8H,4-5H2,1H3,(H,18,22)/t7-,8?/m0/s1
InChIKeyUSPVSZKZVMAMON-JAMMHHFISA-N
XLogP1.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxamoylpiperidine-3-carboxamide
CID 129209002
(2S,3S)-N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
CID 155277167
N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine
CID 155717851
2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 155268776
1-[(2-fluoro-4-methylphenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383497
tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 156637480
(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide
CID 155277186
tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155277076
N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide
CID 716822
2-(4-methoxyphenyl)-N-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide
CID 84569198
methyl 4-[(2,3,4-trifluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 110754252
1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79766101

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide (CID 155717809) is (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide is C[C@H]1C(C(=O)Nc2ccc(F)c(Cl)c2F)CCN1C(=O)C=O.
What is the InChIKey of (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide?
The InChIKey is USPVSZKZVMAMON-JAMMHHFISA-N. The full InChI is InChI=1S/C14H13ClF2N2O3/c1-7-8(4-5-19(7)11(21)6-20)14(22)18-10-3-2-9(16)12(15)13(10)17/h2-3,6-8H,4-5H2,1H3,(H,18,22)/t7-,8?/m0/s1.
What are the key properties of (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide?
(2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide has a molecular weight of 330.72 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 155717809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).