(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

C16H21FN2O4 — CID 110203592

IUPAC(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(F)c2)C[C@H]1COC
InChIInChI=1S/C16H21FN2O4/c1-18-15(20)12-8-19(7-11(12)9-22-2)16(21)10-4-5-14(23-3)13(17)6-10/h4-6,11-12H,7-9H2,1-3H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyIYWPBJVTTOISCD-NWDGAFQWSA-N
MW324.35 g/mol
LogP0.91
Rot. Bonds5

About (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203592) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203592
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(F)c2)C[C@H]1COC
InChIInChI=1S/C16H21FN2O4/c1-18-15(20)12-8-19(7-11(12)9-22-2)16(21)10-4-5-14(23-3)13(17)6-10/h4-6,11-12H,7-9H2,1-3H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyIYWPBJVTTOISCD-NWDGAFQWSA-N
XLogP0.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203605
(3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203593
(3S,4S)-1-(furan-3-carbonyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203600
(3S,4S)-4-(methoxymethyl)-N-methyl-1-(quinoline-6-carbonyl)pyrrolidine-3-carboxamide
CID 110203578
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949503
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567
4-(methoxymethyl)-N-methyl-1-(1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 156610713
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
[(2R)-2-ethylmorpholin-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51934437

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203592) is (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(F)c2)C[C@H]1COC.
What is the InChIKey of (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is IYWPBJVTTOISCD-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-18-15(20)12-8-19(7-11(12)9-22-2)16(21)10-4-5-14(23-3)13(17)6-10/h4-6,11-12H,7-9H2,1-3H3,(H,18,20)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 324.35 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).