(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C16H17ClFN3O2 — CID 97337062

IUPAC(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C(=O)C[C@H](C(=O)NCC#N)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17ClFN3O2/c1-9(2)21-14(22)8-11(16(23)20-6-5-19)15(21)10-3-4-12(17)13(18)7-10/h3-4,7,9,11,15H,6,8H2,1-2H3,(H,20,23)/t11-,15+/m0/s1
InChIKeyKXSOESDXKXQMIA-XHDPSFHLSA-N
MW337.78 g/mol
LogP2.42
Rot. Bonds4

About (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 97337062) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID97337062
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C(=O)C[C@H](C(=O)NCC#N)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17ClFN3O2/c1-9(2)21-14(22)8-11(16(23)20-6-5-19)15(21)10-3-4-12(17)13(18)7-10/h3-4,7,9,11,15H,6,8H2,1-2H3,(H,20,23)/t11-,15+/m0/s1
InChIKeyKXSOESDXKXQMIA-XHDPSFHLSA-N
XLogP2.42
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337022
(2R,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxamide
CID 97336910
(4R,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-2-one
CID 95359014
4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120537212
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154110
2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 166344075
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 95358867
2-amino-N-[(2R,3S)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 146147768
cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677185
2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
CID 81160397
2-(3-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379294
(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one
CID 95328761

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 97337062) is (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1C(=O)C[C@H](C(=O)NCC#N)[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is KXSOESDXKXQMIA-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-9(2)21-14(22)8-11(16(23)20-6-5-19)15(21)10-3-4-12(17)13(18)7-10/h3-4,7,9,11,15H,6,8H2,1-2H3,(H,20,23)/t11-,15+/m0/s1.
What are the key properties of (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 337.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 97337062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).