(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide

C13H14ClFN2O2 — CID 128984224

IUPAC(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cccc(Cl)c2F)C[C@H]1C(N)=O
InChIInChI=1S/C13H14ClFN2O2/c1-7-5-17(6-9(7)12(16)18)13(19)8-3-2-4-10(14)11(8)15/h2-4,7,9H,5-6H2,1H3,(H2,16,18)/t7-,9-/m1/s1
InChIKeyPJXJTNMQLFSBNZ-VXNVDRBHSA-N
MW284.72 g/mol
LogP1.67
Rot. Bonds2

About (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 128984224) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID128984224
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Name(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cccc(Cl)c2F)C[C@H]1C(N)=O
InChIInChI=1S/C13H14ClFN2O2/c1-7-5-17(6-9(7)12(16)18)13(19)8-3-2-4-10(14)11(8)15/h2-4,7,9H,5-6H2,1H3,(H2,16,18)/t7-,9-/m1/s1
InChIKeyPJXJTNMQLFSBNZ-VXNVDRBHSA-N
XLogP1.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-amino-3-methylpiperidin-1-yl)-(3-chloro-2-fluorophenyl)methanone
CID 81266324
(3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984109
[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone
CID 99823408
(3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 102937575
(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
CID 128988770
methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 107098503
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984101
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813
(3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide
CID 167880274
(3S,4S)-4-methyl-1-[1-(2-methylpropyl)indole-4-carbonyl]pyrrolidine-3-carboxamide
CID 128988818

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide (CID 128984224) is (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(C(=O)c2cccc(Cl)c2F)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is PJXJTNMQLFSBNZ-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c1-7-5-17(6-9(7)12(16)18)13(19)8-3-2-4-10(14)11(8)15/h2-4,7,9H,5-6H2,1H3,(H2,16,18)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 284.72 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128984224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).