tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate

C17H20N3O3+ — CID 162767912

IUPACtert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[n+]2ccccc2)cc1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)23-16(22)18-14-9-7-13(8-10-14)15(21)19-20-11-5-4-6-12-20/h4-12H,1-3H3,(H-,18,19,21,22)/p+1
InChIKeyRXAAIMIRCYQFHL-UHFFFAOYSA-O
MW314.37 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate

tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate (PubChem CID 162767912) has the molecular formula C17H20N3O3+ and a molecular weight of 314.37 g/mol. Its IUPAC name is tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate
PubChem CID162767912
Molecular FormulaC17H20N3O3+
Molecular Weight314.37 g/mol
Exact Mass314.15
IUPAC Nametert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[n+]2ccccc2)cc1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)23-16(22)18-14-9-7-13(8-10-14)15(21)19-20-11-5-4-6-12-20/h4-12H,1-3H3,(H-,18,19,21,22)/p+1
InChIKeyRXAAIMIRCYQFHL-UHFFFAOYSA-O
XLogP2.70
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
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tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
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benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
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4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate (CID 162767912) is tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[n+]2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate?
The InChIKey is RXAAIMIRCYQFHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O3/c1-17(2,3)23-16(22)18-14-9-7-13(8-10-14)15(21)19-20-11-5-4-6-12-20/h4-12H,1-3H3,(H-,18,19,21,22)/p+1.
What are the key properties of tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate?
tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate has a molecular weight of 314.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate is sourced from PubChem (CID 162767912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).