tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate

C18H21NO4 — CID 71480161

IUPACtert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21NO4/c1-11(10-19-17(22)23-18(2,3)4)14-9-15(20)12-7-5-6-8-13(12)16(14)21/h5-9,11H,10H2,1-4H3,(H,19,22)
InChIKeyLBIJWZFVMYQYBK-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate

tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate (PubChem CID 71480161) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate
PubChem CID71480161
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nametert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21NO4/c1-11(10-19-17(22)23-18(2,3)4)14-9-15(20)12-7-5-6-8-13(12)16(14)21/h5-9,11H,10H2,1-4H3,(H,19,22)
InChIKeyLBIJWZFVMYQYBK-UHFFFAOYSA-N
XLogP3.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71480163
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71479951
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate
CID 162661638
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
CID 170491480
tert-butyl N-[2-(naphthalen-1-ylmethylamino)propyl]carbamate
CID 103389782
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
tert-butyl N-[2-[(2-methyl-2-phenylpropyl)amino]propyl]carbamate
CID 103389357
tert-butyl N-[2-(2,3-dihydro-1H-inden-2-ylamino)propyl]carbamate
CID 107248356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate (CID 71480161) is tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate?
The InChIKey is LBIJWZFVMYQYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11(10-19-17(22)23-18(2,3)4)14-9-15(20)12-7-5-6-8-13(12)16(14)21/h5-9,11H,10H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate?
tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate has a molecular weight of 315.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate is sourced from PubChem (CID 71480161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).