tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate

C13H21NO4 — CID 10999645

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-8-9-14(10(15)17-12(2,3)4)11(16)18-13(5,6)7/h1H,9H2,2-7H3
InChIKeyYJYUMCUPQPFCRM-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate (PubChem CID 10999645) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate
PubChem CID10999645
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-8-9-14(10(15)17-12(2,3)4)11(16)18-13(5,6)7/h1H,9H2,2-7H3
InChIKeyYJYUMCUPQPFCRM-UHFFFAOYSA-N
XLogP2.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate 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-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate (CID 10999645) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate?
The InChIKey is YJYUMCUPQPFCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-9-14(10(15)17-12(2,3)4)11(16)18-13(5,6)7/h1H,9H2,2-7H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate has a molecular weight of 255.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 10999645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).