tert-butyl N-(4-oxobutyl)carbamate

C9H17NO3 — CID 15534785

IUPACtert-butyl N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC=O
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyCRZDTEUFFZSQAY-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.49
Rot. Bonds4

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

tert-butyl N-(4-oxobutyl)carbamate (PubChem CID 15534785) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-(4-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-oxobutyl)carbamate
PubChem CID15534785
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC=O
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyCRZDTEUFFZSQAY-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
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-(4-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-(4-oxobutyl)carbamate (CID 15534785) is tert-butyl N-(4-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-oxobutyl)carbamate is CC(C)(C)OC(=O)NCCCC=O.
What is the InChIKey of tert-butyl N-(4-oxobutyl)carbamate?
The InChIKey is CRZDTEUFFZSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h7H,4-6H2,1-3H3,(H,10,12).
What are the key properties of tert-butyl N-(4-oxobutyl)carbamate?
tert-butyl N-(4-oxobutyl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-oxobutyl)carbamate is sourced from PubChem (CID 15534785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).