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

C12H21NO2 — CID 107446873

IUPACtert-butyl N-tert-butyl-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H21NO2/c1-8-9-13(11(2,3)4)10(14)15-12(5,6)7/h1H,9H2,2-7H3
InChIKeyLGUQGBCEVKTFPW-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.66
Rot. Bonds1

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

tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate (PubChem CID 107446873) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-prop-2-ynylcarbamate
PubChem CID107446873
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl N-tert-butyl-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H21NO2/c1-8-9-13(11(2,3)4)10(14)15-12(5,6)7/h1H,9H2,2-7H3
InChIKeyLGUQGBCEVKTFPW-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.66
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-methyl-N-(prop-2-yn-1-yl)carbamate
CID 18366137
tert-Butyl cyclopropyl(prop-2-yn-1-yl)carbamate
CID 71427234
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 4-(2-methylbut-3-yn-2-yl)piperazine-1-carboxylate
CID 21477651
tert-butyl N-methyl-N-(2-(methyl(prop-2-yn-1-yl)amino)ethyl)carbamate
CID 137943428
tert-Butyl diethylcarbamate
CID 13314074
tert-Butyl ethyl(methyl)carbamate
CID 14271611
Tert-butyl di(prop-2-yn-1-yl)carbamate
CID 21250534
Tert-butyl methyl(pent-4-yn-1-yl)carbamate
CID 86654758
Carbamic acid, ethyl(1-methylcyclopropyl)-, 1,1-dimethylethyl ester
CID 10013002
tert-butyl N-(2-fluoroethyl)-N-(prop-2-yn-1-yl)carbamate
CID 165932579

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate (CID 107446873) is tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate?
The InChIKey is LGUQGBCEVKTFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8-9-13(11(2,3)4)10(14)15-12(5,6)7/h1H,9H2,2-7H3.
What are the key properties of tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate?
tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate has a molecular weight of 211.30 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-prop-2-ynylcarbamate is sourced from PubChem (CID 107446873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).