tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate

C19H26N4O6 — CID 11281209

IUPACtert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(CC(=O)NCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H26N4O6/c1-19(2,3)29-18(26)21-15-5-4-10-22(17(15)25)12-16(24)20-11-13-6-8-14(9-7-13)23(27)28/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,26)
InChIKeyRTBTZKQXADRUTR-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.73
Rot. Bonds6

About tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate

tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate (PubChem CID 11281209) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
PubChem CID11281209
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Nametert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(CC(=O)NCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H26N4O6/c1-19(2,3)29-18(26)21-15-5-4-10-22(17(15)25)12-16(24)20-11-13-6-8-14(9-7-13)23(27)28/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,26)
InChIKeyRTBTZKQXADRUTR-UHFFFAOYSA-N
XLogP1.73
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate (CID 11281209) is tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(CC(=O)NCc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate?
The InChIKey is RTBTZKQXADRUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-19(2,3)29-18(26)21-15-5-4-10-22(17(15)25)12-16(24)20-11-13-6-8-14(9-7-13)23(27)28/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,26).
What are the key properties of tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate?
tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate has a molecular weight of 406.44 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 11281209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).