cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C18H20ClFN2O4 — CID 120677185

IUPACcis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCN1C(=O)CC(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H20ClFN2O4/c1-22-15(23)8-12(16(22)9-3-5-13(19)14(20)7-9)17(24)21-11-4-2-10(6-11)18(25)26/h3,5,7,10-12,16H,2,4,6,8H2,1H3,(H,21,24)(H,25,26)/t10-,11+,12?,16?/m1/s1
InChIKeyDFKQSRDCJVVAEO-GUVYTERUSA-N
MW382.82 g/mol
LogP2.37
Rot. Bonds4

About cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677185) has the molecular formula C18H20ClFN2O4 and a molecular weight of 382.82 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677185
Molecular FormulaC18H20ClFN2O4
Molecular Weight382.82 g/mol
Exact Mass382.11
IUPAC Namecis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCN1C(=O)CC(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H20ClFN2O4/c1-22-15(23)8-12(16(22)9-3-5-13(19)14(20)7-9)17(24)21-11-4-2-10(6-11)18(25)26/h3,5,7,10-12,16H,2,4,6,8H2,1H3,(H,21,24)(H,25,26)/t10-,11+,12?,16?/m1/s1
InChIKeyDFKQSRDCJVVAEO-GUVYTERUSA-N
XLogP2.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 95358867
cis-(1S,3R)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676976
cis-(1R,3S)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679019
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154110
4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120537212
(2R,3S)-2-(3,4-dichlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 94772115
(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one
CID 95328761
4-[[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230221
(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide
CID 97246151
3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122007828
(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337022
(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337062

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120677185) is cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is CN1C(=O)CC(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is DFKQSRDCJVVAEO-GUVYTERUSA-N. The full InChI is InChI=1S/C18H20ClFN2O4/c1-22-15(23)8-12(16(22)9-3-5-13(19)14(20)7-9)17(24)21-11-4-2-10(6-11)18(25)26/h3,5,7,10-12,16H,2,4,6,8H2,1H3,(H,21,24)(H,25,26)/t10-,11+,12?,16?/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 382.82 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).