2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride

C13H17Cl2FN2O3 — CID 120943889

IUPAC2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
SMILESCl.O=C(COc1ccc(F)c(Cl)c1)NCC1CNCC1O
InChIInChI=1S/C13H16ClFN2O3.ClH/c14-10-3-9(1-2-11(10)15)20-7-13(19)17-5-8-4-16-6-12(8)18;/h1-3,8,12,16,18H,4-7H2,(H,17,19);1H
InChIKeyZPJRBURNTRJMBY-UHFFFAOYSA-N
MW339.19 g/mol
LogP0.98
Rot. Bonds5

About 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride

2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride (PubChem CID 120943889) has the molecular formula C13H17Cl2FN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
PubChem CID120943889
Molecular FormulaC13H17Cl2FN2O3
Molecular Weight339.19 g/mol
Exact Mass338.06
IUPAC Name2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
SMILESCl.O=C(COc1ccc(F)c(Cl)c1)NCC1CNCC1O
InChIInChI=1S/C13H16ClFN2O3.ClH/c14-10-3-9(1-2-11(10)15)20-7-13(19)17-5-8-4-16-6-12(8)18;/h1-3,8,12,16,18H,4-7H2,(H,17,19);1H
InChIKeyZPJRBURNTRJMBY-UHFFFAOYSA-N
XLogP0.98
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorobenzoyl)phenoxy]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120945161
2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120946560
2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
CID 120943683
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 120946931
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(3-methylphenoxy)acetamide
CID 120943410
2-(4-chloronaphthalen-1-yl)oxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120945408
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120659838
2-(3-chloro-4-fluorophenoxy)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]acetamide;hydrochloride
CID 120888896
4-chloro-2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120945409
4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961768
2-(2,5-difluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120945363
2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide
CID 146366190

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride (CID 120943889) is 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride is Cl.O=C(COc1ccc(F)c(Cl)c1)NCC1CNCC1O.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
The InChIKey is ZPJRBURNTRJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3.ClH/c14-10-3-9(1-2-11(10)15)20-7-13(19)17-5-8-4-16-6-12(8)18;/h1-3,8,12,16,18H,4-7H2,(H,17,19);1H.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride has a molecular weight of 339.19 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 120943889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).