tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate

C14H24N4O5 — CID 165176103

IUPACtert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(=O)N(C2CCCC([N+](=O)[O-])N2)C1
InChIInChI=1S/C14H24N4O5/c1-14(2,3)23-13(20)15-9-7-12(19)17(8-9)10-5-4-6-11(16-10)18(21)22/h9-11,16H,4-8H2,1-3H3,(H,15,20)
InChIKeyKMBLKEVVIMQHDB-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.81
Rot. Bonds3

About tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 165176103) has the molecular formula C14H24N4O5 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate
PubChem CID165176103
Molecular FormulaC14H24N4O5
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Nametert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(=O)N(C2CCCC([N+](=O)[O-])N2)C1
InChIInChI=1S/C14H24N4O5/c1-14(2,3)23-13(20)15-9-7-12(19)17(8-9)10-5-4-6-11(16-10)18(21)22/h9-11,16H,4-8H2,1-3H3,(H,15,20)
InChIKeyKMBLKEVVIMQHDB-UHFFFAOYSA-N
XLogP0.81
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
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

tert-butyl N-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]carbamate
CID 146560939
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
tert-butyl N-[1-(6-nitropiperidin-3-yl)piperidin-3-yl]carbamate
CID 175330286
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 156663121
tert-butyl N-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]carbamate
CID 168817443
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-(1-cyclopentylpyrrolidin-3-yl)carbamate
CID 68513412
tert-butyl N-[(3R)-1-cyclopropylpiperidin-3-yl]carbamate
CID 95912362
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-[(3S)-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 124909009
tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate
CID 171775340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate (CID 165176103) is tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(=O)N(C2CCCC([N+](=O)[O-])N2)C1.
What is the InChIKey of tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is KMBLKEVVIMQHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O5/c1-14(2,3)23-13(20)15-9-7-12(19)17(8-9)10-5-4-6-11(16-10)18(21)22/h9-11,16H,4-8H2,1-3H3,(H,15,20).
What are the key properties of tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 328.37 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-nitropiperidin-2-yl)-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 165176103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).