1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one

C16H22N4O6 — CID 133342332

IUPAC1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one
SMILESCc1c(CO)cc([N+](=O)[O-])c(NC2CC(=O)N(C(C)(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6/c1-9-10(8-21)5-12(19(23)24)14(15(9)20(25)26)17-11-6-13(22)18(7-11)16(2,3)4/h5,11,17,21H,6-8H2,1-4H3
InChIKeyUDXRHFVFOZDKMP-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.12
Rot. Bonds5

About 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one

1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one (PubChem CID 133342332) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one
PubChem CID133342332
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one
SMILESCc1c(CO)cc([N+](=O)[O-])c(NC2CC(=O)N(C(C)(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6/c1-9-10(8-21)5-12(19(23)24)14(15(9)20(25)26)17-11-6-13(22)18(7-11)16(2,3)4/h5,11,17,21H,6-8H2,1-4H3
InChIKeyUDXRHFVFOZDKMP-UHFFFAOYSA-N
XLogP2.12
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one
CID 133341840
[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 99780718
[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133386615
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
CID 133368534
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133309693
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133308930
[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133332026
2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
CID 133343989
1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 133342281
[4-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133269823
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one (CID 133342332) is 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one is Cc1c(CO)cc([N+](=O)[O-])c(NC2CC(=O)N(C(C)(C)C)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one?
The InChIKey is UDXRHFVFOZDKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-9-10(8-21)5-12(19(23)24)14(15(9)20(25)26)17-11-6-13(22)18(7-11)16(2,3)4/h5,11,17,21H,6-8H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one?
1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one has a molecular weight of 366.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one is sourced from PubChem (CID 133342332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).