tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate

C19H23NO4 — CID 71479951

IUPACtert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
SMILESCC1=C(C(C)CNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c1-11(10-20-18(23)24-19(3,4)5)15-12(2)16(21)13-8-6-7-9-14(13)17(15)22/h6-9,11H,10H2,1-5H3,(H,20,23)
InChIKeyCDHCUZLNVZIAJR-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate

tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate (PubChem CID 71479951) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
PubChem CID71479951
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nametert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
SMILESCC1=C(C(C)CNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c1-11(10-20-18(23)24-19(3,4)5)15-12(2)16(21)13-8-6-7-9-14(13)17(15)22/h6-9,11H,10H2,1-5H3,(H,20,23)
InChIKeyCDHCUZLNVZIAJR-UHFFFAOYSA-N
XLogP3.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.54
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

tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71480161
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[2-[[(1R)-1-(2-methylphenyl)ethyl]amino]propyl]carbamate
CID 103390508
tert-butyl N-[2-hydroxy-3-(pyridin-2-ylsulfonylamino)propyl]carbamate
CID 58981687
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
CID 142462213

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate (CID 71479951) is tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate is CC1=C(C(C)CNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate?
The InChIKey is CDHCUZLNVZIAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-11(10-20-18(23)24-19(3,4)5)15-12(2)16(21)13-8-6-7-9-14(13)17(15)22/h6-9,11H,10H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate?
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate has a molecular weight of 329.40 g/mol, XLogP of 3.54, 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-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate is sourced from PubChem (CID 71479951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).