tert-butyl carbamate;cyclopropyne

C8H13NO2 — CID 174661984

IUPACtert-butyl carbamate;cyclopropyne
SMILESC1#CC1.CC(C)(C)OC(N)=O
InChIInChI=1S/C5H11NO2.C3H2/c1-5(2,3)8-4(6)7;1-2-3-1/h1-3H3,(H2,6,7);1H2
InChIKeyKYXVNDAALPUJRK-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.27
Rot. Bonds

About tert-butyl carbamate;cyclopropyne

tert-butyl carbamate;cyclopropyne (PubChem CID 174661984) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is tert-butyl carbamate;cyclopropyne.

Molecular Properties

Compound Nametert-butyl carbamate;cyclopropyne
PubChem CID174661984
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nametert-butyl carbamate;cyclopropyne
SMILESC1#CC1.CC(C)(C)OC(N)=O
InChIInChI=1S/C5H11NO2.C3H2/c1-5(2,3)8-4(6)7;1-2-3-1/h1-3H3,(H2,6,7);1H2
InChIKeyKYXVNDAALPUJRK-UHFFFAOYSA-N
XLogP1.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl carbamate;molecular nitrogen
CID 176888665
tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane
CID 130276490
tert-butyl carbamate;methylcyclohexane
CID 143641656
tert-butyl carbamate;cyclobutanol
CID 143474652
(E)-but-2-enedioic acid;tert-butyl carbamate
CID 174561382
tert-butyl carbamate;ethane;piperidine
CID 143654925
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
1-azabicyclo[2.2.0]hexane;tert-butyl carbamate;hydrochloride
CID 174531198
tert-butyl carbamate;7-oxabicyclo[4.1.0]heptane
CID 174620186
tert-butyl carbamate;2-(4-methylcyclohexyl)acetic acid
CID 22106849
4-aminocyclohexane-1-carboxylic acid;tert-butyl carbamate
CID 142197822
tert-butyl carbamate;iodomethylcyclobutane
CID 174767644

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;cyclopropyne?
The IUPAC name of tert-butyl carbamate;cyclopropyne (CID 174661984) is tert-butyl carbamate;cyclopropyne.
What is the SMILES notation for tert-butyl carbamate;cyclopropyne?
The canonical SMILES for tert-butyl carbamate;cyclopropyne is C1#CC1.CC(C)(C)OC(N)=O.
What is the InChIKey of tert-butyl carbamate;cyclopropyne?
The InChIKey is KYXVNDAALPUJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C3H2/c1-5(2,3)8-4(6)7;1-2-3-1/h1-3H3,(H2,6,7);1H2.
What are the key properties of tert-butyl carbamate;cyclopropyne?
tert-butyl carbamate;cyclopropyne has a molecular weight of 155.20 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;cyclopropyne is sourced from PubChem (CID 174661984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).