(3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

C15H17ClF2N2O4 — CID 122120951

IUPAC(3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C15H17ClF2N2O4/c1-8-5-20(6-10(8)14(22)23)7-13(21)19-9-2-3-12(11(16)4-9)24-15(17)18/h2-4,8,10,15H,5-7H2,1H3,(H,19,21)(H,22,23)/t8-,10-/m1/s1
InChIKeyFCJZZQORCYTXDK-PSASIEDQSA-N
MW362.76 g/mol
LogP2.53
Rot. Bonds6

About (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120951) has the molecular formula C15H17ClF2N2O4 and a molecular weight of 362.76 g/mol. Its IUPAC name is (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120951
Molecular FormulaC15H17ClF2N2O4
Molecular Weight362.76 g/mol
Exact Mass362.08
IUPAC Name(3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C15H17ClF2N2O4/c1-8-5-20(6-10(8)14(22)23)7-13(21)19-9-2-3-12(11(16)4-9)24-15(17)18/h2-4,8,10,15H,5-7H2,1H3,(H,19,21)(H,22,23)/t8-,10-/m1/s1
InChIKeyFCJZZQORCYTXDK-PSASIEDQSA-N
XLogP2.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.76
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2-methylmorpholin-4-yl)acetamide
CID 134055274
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-piperazin-1-ylacetamide
CID 61259459
1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720544
4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 55649112
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801340
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 17024298
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
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CID 8696467
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
CID 60565277
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-chloro-5-methylpyrazol-1-yl)acetamide
CID 19520668
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(methylamino)butanamide
CID 61258739
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120951) is (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FCJZZQORCYTXDK-PSASIEDQSA-N. The full InChI is InChI=1S/C15H17ClF2N2O4/c1-8-5-20(6-10(8)14(22)23)7-13(21)19-9-2-3-12(11(16)4-9)24-15(17)18/h2-4,8,10,15H,5-7H2,1H3,(H,19,21)(H,22,23)/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 362.76 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).