tert-butyl N-benzyl-N-(4-oxobutyl)carbamate

C16H23NO3 — CID 22507594

IUPACtert-butyl N-benzyl-N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCC=O)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17(11-7-8-12-18)13-14-9-5-4-6-10-14/h4-6,9-10,12H,7-8,11,13H2,1-3H3
InChIKeyFXNOKTJWBRTCKI-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl N-benzyl-N-(4-oxobutyl)carbamate

tert-butyl N-benzyl-N-(4-oxobutyl)carbamate (PubChem CID 22507594) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(4-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(4-oxobutyl)carbamate
PubChem CID22507594
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl N-benzyl-N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCC=O)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17(11-7-8-12-18)13-14-9-5-4-6-10-14/h4-6,9-10,12H,7-8,11,13H2,1-3H3
InChIKeyFXNOKTJWBRTCKI-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(4-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(4-oxobutyl)carbamate (CID 22507594) is tert-butyl N-benzyl-N-(4-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(4-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(4-oxobutyl)carbamate is CC(C)(C)OC(=O)N(CCCC=O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(4-oxobutyl)carbamate?
The InChIKey is FXNOKTJWBRTCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17(11-7-8-12-18)13-14-9-5-4-6-10-14/h4-6,9-10,12H,7-8,11,13H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(4-oxobutyl)carbamate?
tert-butyl N-benzyl-N-(4-oxobutyl)carbamate has a molecular weight of 277.36 g/mol, XLogP of 3.40, 6 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-(4-oxobutyl)carbamate is sourced from PubChem (CID 22507594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).