tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate

C17H20N2O4 — CID 54373104

IUPACtert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate
SMILESCC(=O)N(NC(=O)OC(C)(C)C)c1cccc2ccc(O)cc12
InChIInChI=1S/C17H20N2O4/c1-11(20)19(18-16(22)23-17(2,3)4)15-7-5-6-12-8-9-13(21)10-14(12)15/h5-10,21H,1-4H3,(H,18,22)
InChIKeyUUPHXUVEIHMWBK-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate

tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate (PubChem CID 54373104) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate
PubChem CID54373104
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate
SMILESCC(=O)N(NC(=O)OC(C)(C)C)c1cccc2ccc(O)cc12
InChIInChI=1S/C17H20N2O4/c1-11(20)19(18-16(22)23-17(2,3)4)15-7-5-6-12-8-9-13(21)10-14(12)15/h5-10,21H,1-4H3,(H,18,22)
InChIKeyUUPHXUVEIHMWBK-UHFFFAOYSA-N
XLogP3.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate (CID 54373104) is tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate is CC(=O)N(NC(=O)OC(C)(C)C)c1cccc2ccc(O)cc12.
What is the InChIKey of tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate?
The InChIKey is UUPHXUVEIHMWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11(20)19(18-16(22)23-17(2,3)4)15-7-5-6-12-8-9-13(21)10-14(12)15/h5-10,21H,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate?
tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate has a molecular weight of 316.36 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate is sourced from PubChem (CID 54373104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).