3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride

C17H25ClN4O3 — CID 120775546

IUPAC3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride
SMILESCC1(C)CN(C2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CCC1N.Cl
InChIInChI=1S/C17H24N4O3.ClH/c1-17(2)11-19(8-7-15(17)18)14-6-9-20(16(14)22)12-4-3-5-13(10-12)21(23)24;/h3-5,10,14-15H,6-9,11,18H2,1-2H3;1H
InChIKeyHTDOIAHSRPJXFN-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.18
Rot. Bonds3

About 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride

3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120775546) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120775546
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Name3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride
SMILESCC1(C)CN(C2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CCC1N.Cl
InChIInChI=1S/C17H24N4O3.ClH/c1-17(2)11-19(8-7-15(17)18)14-6-9-20(16(14)22)12-4-3-5-13(10-12)21(23)24;/h3-5,10,14-15H,6-9,11,18H2,1-2H3;1H
InChIKeyHTDOIAHSRPJXFN-UHFFFAOYSA-N
XLogP2.18
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
CID 10602673
[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 10602672
(3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one
CID 95187827
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
CID 56785019
(3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
CID 95187819
1-(3-chlorophenyl)-3-(8-oxa-2-azaspiro[4.5]decan-2-yl)pyrrolidin-2-one
CID 71976776
1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779102
3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
CID 120781639
1-(3-nitrophenyl)piperidin-2-one
CID 46786184

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride (CID 120775546) is 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride is CC1(C)CN(C2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CCC1N.Cl.
What is the InChIKey of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is HTDOIAHSRPJXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.ClH/c1-17(2)11-19(8-7-15(17)18)14-6-9-20(16(14)22)12-4-3-5-13(10-12)21(23)24;/h3-5,10,14-15H,6-9,11,18H2,1-2H3;1H.
What are the key properties of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride?
3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 368.87 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120775546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).