tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate

C10H16N2O5 — CID 21301514

IUPACtert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C[N+](=O)[O-])CC1=O
InChIInChI=1S/C10H16N2O5/c1-10(2,3)17-9(14)11-5-7(4-8(11)13)6-12(15)16/h7H,4-6H2,1-3H3
InChIKeyHCTSVILJZRNWPD-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.05
Rot. Bonds2

About tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 21301514) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID21301514
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Nametert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C[N+](=O)[O-])CC1=O
InChIInChI=1S/C10H16N2O5/c1-10(2,3)17-9(14)11-5-7(4-8(11)13)6-12(15)16/h7H,4-6H2,1-3H3
InChIKeyHCTSVILJZRNWPD-UHFFFAOYSA-N
XLogP1.05
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
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

tert-butyl 4-cyclopropyl-2-oxopyrrolidine-1-carboxylate
CID 170718438
tert-butyl 4-(1,2-dihydroxyethyl)-2-oxopyrrolidine-1-carboxylate
CID 74343675
tert-butyl (5S)-5-ethyl-2,4-dioxopiperidine-1-carboxylate
CID 86307698
tert-butyl 4-(1,3-dioxolan-2-yl)-2-oxopyrrolidine-1-carboxylate
CID 166441567
tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590
tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 25193507
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
tert-butyl 2-oxo-5-propylazepane-1-carboxylate
CID 25116621
tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate
CID 108814591
tert-butyl 4-(2-aminophenyl)sulfanyl-2-oxopyrrolidine-1-carboxylate
CID 15642224
tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134373620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate (CID 21301514) is tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C[N+](=O)[O-])CC1=O.
What is the InChIKey of tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is HCTSVILJZRNWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-10(2,3)17-9(14)11-5-7(4-8(11)13)6-12(15)16/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 21301514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).