(3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

C15H18F2N2O3 — CID 110203593

IUPAC(3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1COC
InChIInChI=1S/C15H18F2N2O3/c1-18-14(20)12-7-19(6-9(12)8-22-2)15(21)11-4-3-10(16)5-13(11)17/h3-5,9,12H,6-8H2,1-2H3,(H,18,20)/t9-,12+/m0/s1
InChIKeyOPVLXPNCJISJCT-JOYOIKCWSA-N
MW312.32 g/mol
LogP1.05
Rot. Bonds4

About (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203593) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203593
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1COC
InChIInChI=1S/C15H18F2N2O3/c1-18-14(20)12-7-19(6-9(12)8-22-2)15(21)11-4-3-10(16)5-13(11)17/h3-5,9,12H,6-8H2,1-2H3,(H,18,20)/t9-,12+/m0/s1
InChIKeyOPVLXPNCJISJCT-JOYOIKCWSA-N
XLogP1.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203605
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203592
4-(methoxymethyl)-N-methyl-1-(1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 156610713
(3S,4S)-4-(methoxymethyl)-N-methyl-1-(quinoline-6-carbonyl)pyrrolidine-3-carboxamide
CID 110203578
(3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide
CID 110203535
(2,4-difluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134699567
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-methoxypropanamide
CID 108562171
[2-cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2,4-difluorophenyl)methanone
CID 91922183
(3S,4S)-1-[2-(1H-indol-3-yl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203597
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119771193

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203593) is (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1COC.
What is the InChIKey of (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is OPVLXPNCJISJCT-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c1-18-14(20)12-7-19(6-9(12)8-22-2)15(21)11-4-3-10(16)5-13(11)17/h3-5,9,12H,6-8H2,1-2H3,(H,18,20)/t9-,12+/m0/s1.
What are the key properties of (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 312.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).