(3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide

C15H19FN2O3 — CID 128984027

IUPAC(3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(F)cc1CC(=O)N1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C15H19FN2O3/c1-9-7-18(8-12(9)15(17)20)14(19)6-10-5-11(16)3-4-13(10)21-2/h3-5,9,12H,6-8H2,1-2H3,(H2,17,20)/t9-,12-/m1/s1
InChIKeyGGQHUJIDONHDEM-BXKDBHETSA-N
MW294.33 g/mol
LogP0.96
Rot. Bonds4

About (3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128984027) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is (3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128984027
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name(3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(F)cc1CC(=O)N1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C15H19FN2O3/c1-9-7-18(8-12(9)15(17)20)14(19)6-10-5-11(16)3-4-13(10)21-2/h3-5,9,12H,6-8H2,1-2H3,(H2,17,20)/t9-,12-/m1/s1
InChIKeyGGQHUJIDONHDEM-BXKDBHETSA-N
XLogP0.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110767129
2-(5-fluoro-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82087911
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585
1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887
(3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide
CID 128984117
1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 128988914
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110806569
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
(3S)-1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide
CID 172675159
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
CID 172675142
1-[2-(2,5-difluorophenyl)acetyl]piperidine-4-carboxamide
CID 119138730

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide (CID 128984027) is (3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide is COc1ccc(F)cc1CC(=O)N1C[C@@H](C)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is GGQHUJIDONHDEM-BXKDBHETSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-9-7-18(8-12(9)15(17)20)14(19)6-10-5-11(16)3-4-13(10)21-2/h3-5,9,12H,6-8H2,1-2H3,(H2,17,20)/t9-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 294.33 g/mol, XLogP of 0.96, 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-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128984027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).