tert-butyl N-benzyl-N-(3-oxopropyl)carbamate

C15H21NO3 — CID 11821453

IUPACtert-butyl N-benzyl-N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16(10-7-11-17)12-13-8-5-4-6-9-13/h4-6,8-9,11H,7,10,12H2,1-3H3
InChIKeyPFHZIXYYGQRGDG-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl N-benzyl-N-(3-oxopropyl)carbamate

tert-butyl N-benzyl-N-(3-oxopropyl)carbamate (PubChem CID 11821453) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(3-oxopropyl)carbamate
PubChem CID11821453
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl N-benzyl-N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16(10-7-11-17)12-13-8-5-4-6-9-13/h4-6,8-9,11H,7,10,12H2,1-3H3
InChIKeyPFHZIXYYGQRGDG-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(3-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3-oxopropyl)carbamate (CID 11821453) is tert-butyl N-benzyl-N-(3-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3-oxopropyl)carbamate is CC(C)(C)OC(=O)N(CCC=O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(3-oxopropyl)carbamate?
The InChIKey is PFHZIXYYGQRGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16(10-7-11-17)12-13-8-5-4-6-9-13/h4-6,8-9,11H,7,10,12H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(3-oxopropyl)carbamate?
tert-butyl N-benzyl-N-(3-oxopropyl)carbamate has a molecular weight of 263.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(3-oxopropyl)carbamate is sourced from PubChem (CID 11821453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).