2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride

C13H17ClFN3O5 — CID 120946560

IUPAC2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
SMILESCl.O=C(COc1ccc([N+](=O)[O-])c(F)c1)NCC1CNCC1O
InChIInChI=1S/C13H16FN3O5.ClH/c14-10-3-9(1-2-11(10)17(20)21)22-7-13(19)16-5-8-4-15-6-12(8)18;/h1-3,8,12,15,18H,4-7H2,(H,16,19);1H
InChIKeyMYYNPNCVCNXRMS-UHFFFAOYSA-N
MW349.75 g/mol
LogP0.23
Rot. Bonds6

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

2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride (PubChem CID 120946560) has the molecular formula C13H17ClFN3O5 and a molecular weight of 349.75 g/mol. Its IUPAC name is 2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
PubChem CID120946560
Molecular FormulaC13H17ClFN3O5
Molecular Weight349.75 g/mol
Exact Mass349.08
IUPAC Name2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
SMILESCl.O=C(COc1ccc([N+](=O)[O-])c(F)c1)NCC1CNCC1O
InChIInChI=1S/C13H16FN3O5.ClH/c14-10-3-9(1-2-11(10)17(20)21)22-7-13(19)16-5-8-4-15-6-12(8)18;/h1-3,8,12,15,18H,4-7H2,(H,16,19);1H
InChIKeyMYYNPNCVCNXRMS-UHFFFAOYSA-N
XLogP0.23
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120943889
N-(2-aminoethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119384116
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 120946931
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 78989504
2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829431
2-[4-(4-chlorobenzoyl)phenoxy]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120945161
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(3-methylphenoxy)acetamide
CID 120943410
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
3-(4-chloro-2-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120943628
2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119526498
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472145

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride (CID 120946560) is 2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride is Cl.O=C(COc1ccc([N+](=O)[O-])c(F)c1)NCC1CNCC1O.
What is the InChIKey of 2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
The InChIKey is MYYNPNCVCNXRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O5.ClH/c14-10-3-9(1-2-11(10)17(20)21)22-7-13(19)16-5-8-4-15-6-12(8)18;/h1-3,8,12,15,18H,4-7H2,(H,16,19);1H.
What are the key properties of 2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride has a molecular weight of 349.75 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 120946560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).