1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one

C16H21ClN2O3 — CID 102171011

IUPAC1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one
SMILESCC(C)(Cl)C1CN(Cc2ccccc2)C(=O)C1(C)C[N+](=O)[O-]
InChIInChI=1S/C16H21ClN2O3/c1-15(2,17)13-10-18(9-12-7-5-4-6-8-12)14(20)16(13,3)11-19(21)22/h4-8,13H,9-11H2,1-3H3
InChIKeyBDIIRCPWBQAXAC-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.95
Rot. Bonds5

About 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one

1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one (PubChem CID 102171011) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one
PubChem CID102171011
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one
SMILESCC(C)(Cl)C1CN(Cc2ccccc2)C(=O)C1(C)C[N+](=O)[O-]
InChIInChI=1S/C16H21ClN2O3/c1-15(2,17)13-10-18(9-12-7-5-4-6-8-12)14(20)16(13,3)11-19(21)22/h4-8,13H,9-11H2,1-3H3
InChIKeyBDIIRCPWBQAXAC-UHFFFAOYSA-N
XLogP2.95
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one
CID 100987573
(3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one
CID 100987578
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
1-benzyl-3-tert-butyl-2,2-dimethylazetidine
CID 563397
1-benzyl-3,3-difluoro-4-hydroxypyrrolidin-2-one
CID 131329119
(7R)-5-benzyl-7-hydroxy-5-azaspiro[2.4]heptan-4-one
CID 10751244
1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
CID 102330721
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
3-benzyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 100947193

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one (CID 102171011) is 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one is CC(C)(Cl)C1CN(Cc2ccccc2)C(=O)C1(C)C[N+](=O)[O-].
What is the InChIKey of 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one?
The InChIKey is BDIIRCPWBQAXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-15(2,17)13-10-18(9-12-7-5-4-6-8-12)14(20)16(13,3)11-19(21)22/h4-8,13H,9-11H2,1-3H3.
What are the key properties of 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one?
1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one has a molecular weight of 324.81 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one is sourced from PubChem (CID 102171011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).