4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide

C16H21N3O5 — CID 70054137

IUPAC4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide
SMILESCC(=O)c1cc(OCCC(C(N)=O)N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-11(20)13-10-12(4-5-14(13)19(22)23)24-9-6-15(16(17)21)18-7-2-3-8-18/h4-5,10,15H,2-3,6-9H2,1H3,(H2,17,21)
InChIKeyKQMZMJYZVHDYLC-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.52
Rot. Bonds8

About 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide

4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide (PubChem CID 70054137) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide
PubChem CID70054137
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide
SMILESCC(=O)c1cc(OCCC(C(N)=O)N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-11(20)13-10-12(4-5-14(13)19(22)23)24-9-6-15(16(17)21)18-7-2-3-8-18/h4-5,10,15H,2-3,6-9H2,1H3,(H2,17,21)
InChIKeyKQMZMJYZVHDYLC-UHFFFAOYSA-N
XLogP1.52
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
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

4-(3-acetyl-4-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
CID 70053682
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
CID 106665886
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
5-butoxy-2-nitrobenzamide
CID 70418423
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
CID 177325757
3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione
CID 19692212
4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide
CID 57151217
1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone
CID 104613756
1-(5-cyclohexyloxy-2-nitrophenyl)ethanone
CID 104613740

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide?
The IUPAC name of 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide (CID 70054137) is 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide?
The canonical SMILES for 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide is CC(=O)c1cc(OCCC(C(N)=O)N2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide?
The InChIKey is KQMZMJYZVHDYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-11(20)13-10-12(4-5-14(13)19(22)23)24-9-6-15(16(17)21)18-7-2-3-8-18/h4-5,10,15H,2-3,6-9H2,1H3,(H2,17,21).
What are the key properties of 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide?
4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide has a molecular weight of 335.36 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 70054137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).