tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate

C15H21NO4 — CID 84730391

IUPACtert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
SMILESCOc1ccc(C(C=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-9-12(10-17)11-5-7-13(19-4)8-6-11/h5-8,10,12H,9H2,1-4H3,(H,16,18)
InChIKeyJIHKDRQZPGWFCF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate

tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate (PubChem CID 84730391) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
PubChem CID84730391
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
SMILESCOc1ccc(C(C=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-9-12(10-17)11-5-7-13(19-4)8-6-11/h5-8,10,12H,9H2,1-4H3,(H,16,18)
InChIKeyJIHKDRQZPGWFCF-UHFFFAOYSA-N
XLogP2.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
tert-butyl N-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103390477
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[5-[bis(4-methoxyphenyl)methoxy]pentyl]carbamate
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CID 71505026
tert-butyl N-(2-hydroxy-3-oxopropyl)carbamate;methoxymethane
CID 142468263
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
CID 118612061
tert-butyl N-(2-methyl-3-oxopropyl)carbamate
CID 19791000
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87243674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate (CID 84730391) is tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate is COc1ccc(C(C=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate?
The InChIKey is JIHKDRQZPGWFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-9-12(10-17)11-5-7-13(19-4)8-6-11/h5-8,10,12H,9H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate?
tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 84730391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).