(3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide

C14H17FN2O3 — CID 110203535

IUPAC(3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@H]1C(N)=O
InChIInChI=1S/C14H17FN2O3/c1-20-8-10-6-17(7-12(10)13(16)18)14(19)9-3-2-4-11(15)5-9/h2-5,10,12H,6-8H2,1H3,(H2,16,18)/t10-,12+/m0/s1
InChIKeyLKDQRORQWLNBHX-CMPLNLGQSA-N
MW280.30 g/mol
LogP0.65
Rot. Bonds4

About (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203535) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203535
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@H]1C(N)=O
InChIInChI=1S/C14H17FN2O3/c1-20-8-10-6-17(7-12(10)13(16)18)14(19)9-3-2-4-11(15)5-9/h2-5,10,12H,6-8H2,1H3,(H2,16,18)/t10-,12+/m0/s1
InChIKeyLKDQRORQWLNBHX-CMPLNLGQSA-N
XLogP0.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxybenzoyl)-4-(phenoxymethyl)pyrrolidine-3-carboxamide
CID 156611450
(3-fluorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662297
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
(3S,4S)-4-(methoxymethyl)-1-[3-(3-methoxyphenyl)propanoyl]pyrrolidine-3-carboxamide
CID 110203709
(3S,4S)-1-(3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 122132864
(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
(3S,4S)-4-(methoxymethyl)-N-methyl-1-(quinoline-6-carbonyl)pyrrolidine-3-carboxamide
CID 110203578
2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120985449
(3S,4S)-1-(2,4-difluorobenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203593
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 70711935
[1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(3-fluorophenyl)methanone
CID 131658305

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203535) is (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is LKDQRORQWLNBHX-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-20-8-10-6-17(7-12(10)13(16)18)14(19)9-3-2-4-11(15)5-9/h2-5,10,12H,6-8H2,1H3,(H2,16,18)/t10-,12+/m0/s1.
What are the key properties of (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 280.30 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).