2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C15H21FN2O3 — CID 128986693

IUPAC2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C[C@@H](F)C[C@H]2CO)cc1
InChIInChI=1S/C15H21FN2O3/c1-21-14-4-2-11(3-5-14)7-17-15(20)9-18-8-12(16)6-13(18)10-19/h2-5,12-13,19H,6-10H2,1H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyBCOFGNXVCUXYHR-STQMWFEESA-N
MW296.34 g/mol
LogP0.72
Rot. Bonds6

About 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 128986693) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID128986693
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C[C@@H](F)C[C@H]2CO)cc1
InChIInChI=1S/C15H21FN2O3/c1-21-14-4-2-11(3-5-14)7-17-15(20)9-18-8-12(16)6-13(18)10-19/h2-5,12-13,19H,6-10H2,1H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyBCOFGNXVCUXYHR-STQMWFEESA-N
XLogP0.72
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 128986780
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 128986772
2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 128986753
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583381
N-[(4-fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 17402111
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7772207
(2S)-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 111427679
N-[(4-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903596
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 110921460
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 110921510
N-[(4-fluorophenyl)methyl]-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 136580152
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 128986693) is 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C[C@@H](F)C[C@H]2CO)cc1.
What is the InChIKey of 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is BCOFGNXVCUXYHR-STQMWFEESA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-21-14-4-2-11(3-5-14)7-17-15(20)9-18-8-12(16)6-13(18)10-19/h2-5,12-13,19H,6-10H2,1H3,(H,17,20)/t12-,13-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 296.34 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 128986693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).