tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate

C16H23N3O4 — CID 163891937

IUPACtert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NC2CCC[NH+]([O-])C2=O)c1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)18-12-7-4-6-11(10-12)17-13-8-5-9-19(22)14(13)20/h4,6-7,10,13,17,19H,5,8-9H2,1-3H3,(H,18,21)
InChIKeyQCGZHSCIROHUFJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.52
Rot. Bonds3

About tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate

tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate (PubChem CID 163891937) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate
PubChem CID163891937
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NC2CCC[NH+]([O-])C2=O)c1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)18-12-7-4-6-11(10-12)17-13-8-5-9-19(22)14(13)20/h4,6-7,10,13,17,19H,5,8-9H2,1-3H3,(H,18,21)
InChIKeyQCGZHSCIROHUFJ-UHFFFAOYSA-N
XLogP1.52
TPSA94.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate (CID 163891937) is tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(NC2CCC[NH+]([O-])C2=O)c1.
What is the InChIKey of tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate?
The InChIKey is QCGZHSCIROHUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)18-12-7-4-6-11(10-12)17-13-8-5-9-19(22)14(13)20/h4,6-7,10,13,17,19H,5,8-9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate?
tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1-oxido-2-oxopiperidin-1-ium-3-yl)amino]phenyl]carbamate is sourced from PubChem (CID 163891937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).