tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate

C11H17NO3 — CID 53415225

IUPACtert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate
SMILESC#CC1(CNC(=O)OC(C)(C)C)COC1
InChIInChI=1S/C11H17NO3/c1-5-11(7-14-8-11)6-12-9(13)15-10(2,3)4/h1H,6-8H2,2-4H3,(H,12,13)
InChIKeyKRSNEVLNKSYXTC-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.16
Rot. Bonds2

About tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate

tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate (PubChem CID 53415225) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate
PubChem CID53415225
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate
SMILESC#CC1(CNC(=O)OC(C)(C)C)COC1
InChIInChI=1S/C11H17NO3/c1-5-11(7-14-8-11)6-12-9(13)15-10(2,3)4/h1H,6-8H2,2-4H3,(H,12,13)
InChIKeyKRSNEVLNKSYXTC-UHFFFAOYSA-N
XLogP1.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90325385
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CID 167723194
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CID 161111574
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CID 119032070
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
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CID 21286916
tert-butyl N-[2-(3-hydroxyoxolan-3-yl)ethyl]carbamate
CID 105489495
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate (CID 53415225) is tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate is C#CC1(CNC(=O)OC(C)(C)C)COC1.
What is the InChIKey of tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate?
The InChIKey is KRSNEVLNKSYXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-11(7-14-8-11)6-12-9(13)15-10(2,3)4/h1H,6-8H2,2-4H3,(H,12,13).
What are the key properties of tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate?
tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate has a molecular weight of 211.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate is sourced from PubChem (CID 53415225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).