tert-butyl N-methyl-N-prop-2-ynylcarbamate

C9H15NO2 — CID 18366137

IUPACtert-butyl N-methyl-N-prop-2-ynylcarbamate
SMILESC#CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-6-7-10(5)8(11)12-9(2,3)4/h1H,7H2,2-5H3
InChIKeyQVMLIHFGUIRVKU-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.49
Rot. Bonds1

About tert-butyl N-methyl-N-prop-2-ynylcarbamate

tert-butyl N-methyl-N-prop-2-ynylcarbamate (PubChem CID 18366137) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is tert-butyl N-methyl-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-prop-2-ynylcarbamate
PubChem CID18366137
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametert-butyl N-methyl-N-prop-2-ynylcarbamate
SMILESC#CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-6-7-10(5)8(11)12-9(2,3)4/h1H,7H2,2-5H3
InChIKeyQVMLIHFGUIRVKU-UHFFFAOYSA-N
XLogP1.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(prop-2-yn-1-yl)carbamate
CID 11073648
tert-butyl N-(penta-2,4-diyn-1-yl)carbamate
CID 139048593
tert-Butyl 3-ethynylazetidine-1-carboxylate
CID 54349237
tert-butyl N-(but-3-yn-2-yl)-N-methylcarbamate
CID 87498437
1,3-Bis(1,1-dimethylethyl) 2-(2-propyn-1-yl)imidodicarbonate
CID 10999645
tert-butyl N-methyl-N-(2-oxobut-3-yn-1-yl)carbamate
CID 126819996
4-{[(Tert-butoxy)carbonyl](methyl)amino}but-2-ynoicacid
CID 130118764
tert-butyl N-methyl-N-(2-(methyl(prop-2-yn-1-yl)amino)ethyl)carbamate
CID 137943428
Tert-butyl 3-(buta-1,3-diyn-1-yl)azetidine-1-carboxylate
CID 155943325
tert-butyl N-methyl-N-(4-oxobut-2-yn-1-yl)carbamate
CID 165780060
tert-Butyl diethylcarbamate
CID 13314074
tert-Butyl ethyl(methyl)carbamate
CID 14271611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-methyl-N-prop-2-ynylcarbamate (CID 18366137) is tert-butyl N-methyl-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-methyl-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-methyl-N-prop-2-ynylcarbamate is C#CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-prop-2-ynylcarbamate?
The InChIKey is QVMLIHFGUIRVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-7-10(5)8(11)12-9(2,3)4/h1H,7H2,2-5H3.
What are the key properties of tert-butyl N-methyl-N-prop-2-ynylcarbamate?
tert-butyl N-methyl-N-prop-2-ynylcarbamate has a molecular weight of 169.22 g/mol, XLogP of 1.49, 1 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-2-ynylcarbamate is sourced from PubChem (CID 18366137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).