(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid

C15H17F2NO5 — CID 120952594

IUPAC(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1OC(F)F
InChIInChI=1S/C15H17F2NO5/c1-8-6-18(7-10(8)14(20)21)13(19)9-3-4-11(23-15(16)17)12(5-9)22-2/h3-5,8,10,15H,6-7H2,1-2H3,(H,20,21)/t8-,10-/m1/s1
InChIKeyDGCMSXPWYCXOGY-PSASIEDQSA-N
MW329.30 g/mol
LogP2.09
Rot. Bonds5

About (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952594) has the molecular formula C15H17F2NO5 and a molecular weight of 329.30 g/mol. Its IUPAC name is (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952594
Molecular FormulaC15H17F2NO5
Molecular Weight329.30 g/mol
Exact Mass329.11
IUPAC Name(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1OC(F)F
InChIInChI=1S/C15H17F2NO5/c1-8-6-18(7-10(8)14(20)21)13(19)9-3-4-11(23-15(16)17)12(5-9)22-2/h3-5,8,10,15H,6-7H2,1-2H3,(H,20,21)/t8-,10-/m1/s1
InChIKeyDGCMSXPWYCXOGY-PSASIEDQSA-N
XLogP2.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81283944
(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953526
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
CID 120657561
4-[3-(difluoromethoxy)-4-methoxybenzoyl]morpholine-2-carboxylic acid
CID 119238801
(4-aminopiperidin-1-yl)-[4-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119376566
(3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952831
[4-(difluoromethoxy)-3-methoxyphenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493318
(3,4-dimethoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662312
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 17461515
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
1-[2-[4-[4-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55826399
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952594) is (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1OC(F)F.
What is the InChIKey of (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DGCMSXPWYCXOGY-PSASIEDQSA-N. The full InChI is InChI=1S/C15H17F2NO5/c1-8-6-18(7-10(8)14(20)21)13(19)9-3-4-11(23-15(16)17)12(5-9)22-2/h3-5,8,10,15H,6-7H2,1-2H3,(H,20,21)/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 329.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).