tert-butyl N-(3-oxopropyl)carbamate

C8H15NO3 — CID 10910051

IUPACtert-butyl N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC=O
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-7(11)9-5-4-6-10/h6H,4-5H2,1-3H3,(H,9,11)
InChIKeyMLDSDVASYUUDLT-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.10
Rot. Bonds3

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

tert-butyl N-(3-oxopropyl)carbamate (PubChem CID 10910051) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is tert-butyl N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxopropyl)carbamate
PubChem CID10910051
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nametert-butyl N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC=O
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-7(11)9-5-4-6-10/h6H,4-5H2,1-3H3,(H,9,11)
InChIKeyMLDSDVASYUUDLT-UHFFFAOYSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.10
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-(3-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-(3-oxopropyl)carbamate (CID 10910051) is tert-butyl N-(3-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-oxopropyl)carbamate is CC(C)(C)OC(=O)NCCC=O.
What is the InChIKey of tert-butyl N-(3-oxopropyl)carbamate?
The InChIKey is MLDSDVASYUUDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)12-7(11)9-5-4-6-10/h6H,4-5H2,1-3H3,(H,9,11).
What are the key properties of tert-butyl N-(3-oxopropyl)carbamate?
tert-butyl N-(3-oxopropyl)carbamate has a molecular weight of 173.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxopropyl)carbamate is sourced from PubChem (CID 10910051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).