tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate

C13H23NO3 — CID 138727508

IUPACtert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate
SMILESC#CCOCCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-7-9-16-10-8-13(5,6)14-11(15)17-12(2,3)4/h1H,8-10H2,2-6H3,(H,14,15)
InChIKeyWZBUIFUXSJMYKW-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate

tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate (PubChem CID 138727508) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate
PubChem CID138727508
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate
SMILESC#CCOCCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-7-9-16-10-8-13(5,6)14-11(15)17-12(2,3)4/h1H,8-10H2,2-6H3,(H,14,15)
InChIKeyWZBUIFUXSJMYKW-UHFFFAOYSA-N
XLogP2.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[bis[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethyl]carbamate
CID 126480429
tert-butyl N-[1-[2-(2-prop-2-ynoxyethoxy)ethyl]piperidin-4-yl]carbamate
CID 177054515
tert-butyl N-(1-amino-2-methylpropan-2-yl)carbamate;hydrochloride
CID 45072479
tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355
tert-butyl N-(4-chloro-2-methylbutan-2-yl)carbamate;4-chloro-2-methylbutan-2-amine
CID 159883032
4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 102113261
tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate
CID 176953652
tert-butyl N-(2-methyl-4-oxobutan-2-yl)carbamate
CID 11788901
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
tert-butyl N-[2-[2-[2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxo-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170422260
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771
tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate
CID 90052280

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate (CID 138727508) is tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate is C#CCOCCC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate?
The InChIKey is WZBUIFUXSJMYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-7-9-16-10-8-13(5,6)14-11(15)17-12(2,3)4/h1H,8-10H2,2-6H3,(H,14,15).
What are the key properties of tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate?
tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate is sourced from PubChem (CID 138727508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).