N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide

C15H20ClFN2O3 — CID 128986772

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1CNC(=O)CN1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H20ClFN2O3/c1-22-14-3-2-11(16)4-10(14)6-18-15(21)8-19-7-12(17)5-13(19)9-20/h2-4,12-13,20H,5-9H2,1H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyIYWWEZASQHTKJA-STQMWFEESA-N
MW330.79 g/mol
LogP1.37
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide

N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide (PubChem CID 128986772) has the molecular formula C15H20ClFN2O3 and a molecular weight of 330.79 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
PubChem CID128986772
Molecular FormulaC15H20ClFN2O3
Molecular Weight330.79 g/mol
Exact Mass330.11
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1CNC(=O)CN1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H20ClFN2O3/c1-22-14-3-2-11(16)4-10(14)6-18-15(21)8-19-7-12(17)5-13(19)9-20/h2-4,12-13,20H,5-9H2,1H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyIYWWEZASQHTKJA-STQMWFEESA-N
XLogP1.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 78894672
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111333934
N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 128986780
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(ethylamino)acetamide
CID 115157863
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
CID 82110952
[2-[[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9069508
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119735604
ethyl 1-[2-[(5-chloro-2-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 87012554
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-methyl-2-oxo-1-pyridinyl)acetamide
CID 71848842
trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131515
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 94029080

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide (CID 128986772) is N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide is COc1ccc(Cl)cc1CNC(=O)CN1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is IYWWEZASQHTKJA-STQMWFEESA-N. The full InChI is InChI=1S/C15H20ClFN2O3/c1-22-14-3-2-11(16)4-10(14)6-18-15(21)8-19-7-12(17)5-13(19)9-20/h2-4,12-13,20H,5-9H2,1H3,(H,18,21)/t12-,13-/m0/s1.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 330.79 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 128986772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).