tert-butyl N-(1-oxopropan-2-yl)carbamate

C8H15NO3 — CID 545705

IUPACtert-butyl N-(1-oxopropan-2-yl)carbamate
SMILESCC(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h5-6H,1-4H3,(H,9,11)
InChIKeyOEQRZPWMXXJEKU-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.10
Rot. Bonds2

About tert-butyl N-(1-oxopropan-2-yl)carbamate

tert-butyl N-(1-oxopropan-2-yl)carbamate (PubChem CID 545705) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is tert-butyl N-(1-oxopropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-oxopropan-2-yl)carbamate
PubChem CID545705
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nametert-butyl N-(1-oxopropan-2-yl)carbamate
SMILESCC(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h5-6H,1-4H3,(H,9,11)
InChIKeyOEQRZPWMXXJEKU-UHFFFAOYSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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'}

Analyze tert-butyl N-(1-oxopropan-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-oxopropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-oxopropan-2-yl)carbamate (CID 545705) is tert-butyl N-(1-oxopropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-oxopropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-oxopropan-2-yl)carbamate is CC(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-oxopropan-2-yl)carbamate?
The InChIKey is OEQRZPWMXXJEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h5-6H,1-4H3,(H,9,11).
What are the key properties of tert-butyl N-(1-oxopropan-2-yl)carbamate?
tert-butyl N-(1-oxopropan-2-yl)carbamate has a molecular weight of 173.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-oxopropan-2-yl)carbamate is sourced from PubChem (CID 545705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).