tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate

C13H19NO4 — CID 165461778

IUPACtert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate
SMILESC#CC(=O)C1OCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4/c1-5-10(15)11-9(6-7-17-11)8-14-12(16)18-13(2,3)4/h1,9,11H,6-8H2,2-4H3,(H,14,16)
InChIKeyZUKUOWNKJDQPJR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.12
Rot. Bonds3

About tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate

tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate (PubChem CID 165461778) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate
PubChem CID165461778
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate
SMILESC#CC(=O)C1OCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4/c1-5-10(15)11-9(6-7-17-11)8-14-12(16)18-13(2,3)4/h1,9,11H,6-8H2,2-4H3,(H,14,16)
InChIKeyZUKUOWNKJDQPJR-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
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CID 121207022
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
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tert-butyl N-[[(3S)-2-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]oxolan-3-yl]methyl]carbamate
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tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[(2-bromocyclopentyl)methyl]carbamate
CID 114313805
tert-butyl N-[[(1R,2S)-2-(trifluoromethyl)cyclobutyl]methyl]carbamate
CID 155904648
tert-butyl N-[[2-[(2-methyloxan-4-yl)amino]cyclopentyl]methyl]carbamate
CID 103910973
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylic acid
CID 175446818
tert-butyl N-[[(1R,2S)-2-acetylcyclopropyl]methyl]carbamate
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tert-butyl N-[[2-(oxan-4-ylmethylamino)cyclohexyl]methyl]carbamate
CID 103695505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate (CID 165461778) is tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate is C#CC(=O)C1OCCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate?
The InChIKey is ZUKUOWNKJDQPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-10(15)11-9(6-7-17-11)8-14-12(16)18-13(2,3)4/h1,9,11H,6-8H2,2-4H3,(H,14,16).
What are the key properties of tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate?
tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate has a molecular weight of 253.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate is sourced from PubChem (CID 165461778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).