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

C19H23NO4 — CID 10520395

IUPACtert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
SMILESCC1=C(CCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c1-12-13(10-7-11-20-18(23)24-19(2,3)4)17(22)15-9-6-5-8-14(15)16(12)21/h5-6,8-9H,7,10-11H2,1-4H3,(H,20,23)
InChIKeyWEHLXOIHSHUBKN-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.69
Rot. Bonds4

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

tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate (PubChem CID 10520395) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
PubChem CID10520395
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nametert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
SMILESCC1=C(CCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c1-12-13(10-7-11-20-18(23)24-19(2,3)4)17(22)15-9-6-5-8-14(15)16(12)21/h5-6,8-9H,7,10-11H2,1-4H3,(H,20,23)
InChIKeyWEHLXOIHSHUBKN-UHFFFAOYSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-(n'-tert-butyloxycarbonyl-2-aminoethyl)-1,4-naphthoquinone
CID 10852825
tert-Butyl (4-oxo-4-phenylbutyl)carbamate
CID 14267858
N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide
CID 11267735
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid tert-butyl ester
CID 11732025
2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide
CID 53342893
tert-butyl N-(2-oxo-2-phenylethyl)carbamate
CID 11230079
tert-butyl N-(3-oxo-3-phenylpropyl)carbamate
CID 17818960
5-(N-Boc-amino)pentanophenone
CID 14267859
6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide
CID 10101092
3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide
CID 10507750
4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide
CID 10508191
5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide
CID 10580152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate (CID 10520395) is tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate is CC1=C(CCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate?
The InChIKey is WEHLXOIHSHUBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-13(10-7-11-20-18(23)24-19(2,3)4)17(22)15-9-6-5-8-14(15)16(12)21/h5-6,8-9H,7,10-11H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate?
tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate has a molecular weight of 329.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate is sourced from PubChem (CID 10520395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).