tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate

C10H15NO3 — CID 126819996

IUPACtert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate
SMILESC#CC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO3/c1-6-8(12)7-11(5)9(13)14-10(2,3)4/h1H,7H2,2-5H3
InChIKeyHANRKFJJWBZROT-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.06
Rot. Bonds2

About tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate

tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate (PubChem CID 126819996) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate
PubChem CID126819996
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nametert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate
SMILESC#CC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO3/c1-6-8(12)7-11(5)9(13)14-10(2,3)4/h1H,7H2,2-5H3
InChIKeyHANRKFJJWBZROT-UHFFFAOYSA-N
XLogP1.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate (CID 126819996) is tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate is C#CC(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate?
The InChIKey is HANRKFJJWBZROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6-8(12)7-11(5)9(13)14-10(2,3)4/h1H,7H2,2-5H3.
What are the key properties of tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate?
tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate has a molecular weight of 197.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate is sourced from PubChem (CID 126819996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).