tert-butyl N-methyl-N-prop-1-ynylcarbamate

C9H15NO2 — CID 141180381

IUPACtert-butyl N-methyl-N-prop-1-ynylcarbamate
SMILESCC#CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-6-7-10(5)8(11)12-9(2,3)4/h1-5H3
InChIKeyHVCINMIENNHLBY-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.83
Rot. Bonds

About tert-butyl N-methyl-N-prop-1-ynylcarbamate

tert-butyl N-methyl-N-prop-1-ynylcarbamate (PubChem CID 141180381) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is tert-butyl N-methyl-N-prop-1-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-prop-1-ynylcarbamate
PubChem CID141180381
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametert-butyl N-methyl-N-prop-1-ynylcarbamate
SMILESCC#CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-6-7-10(5)8(11)12-9(2,3)4/h1-5H3
InChIKeyHVCINMIENNHLBY-UHFFFAOYSA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-pent-4-en-1-ynylcarbamate
CID 102530378
tert-butyl N-amino-N-but-2-ynylcarbamate
CID 91623321
tert-butyl N-methyl-N-methylsulfonylcarbamate
CID 57476619
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
tert-butyl N-hydroxy-N-pent-3-yn-2-ylcarbamate
CID 101374603
tert-butyl N-methyl-N-(methylamino)carbamate
CID 10678541
tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate
CID 177412109
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-[acetyl(methyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12030174
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-prop-1-ynylcarbamate?
The IUPAC name of tert-butyl N-methyl-N-prop-1-ynylcarbamate (CID 141180381) is tert-butyl N-methyl-N-prop-1-ynylcarbamate.
What is the SMILES notation for tert-butyl N-methyl-N-prop-1-ynylcarbamate?
The canonical SMILES for tert-butyl N-methyl-N-prop-1-ynylcarbamate is CC#CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-prop-1-ynylcarbamate?
The InChIKey is HVCINMIENNHLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-7-10(5)8(11)12-9(2,3)4/h1-5H3.
What are the key properties of tert-butyl N-methyl-N-prop-1-ynylcarbamate?
tert-butyl N-methyl-N-prop-1-ynylcarbamate has a molecular weight of 169.22 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-prop-1-ynylcarbamate is sourced from PubChem (CID 141180381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).