tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate

C12H17NO2 — CID 134949571

IUPACtert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate
SMILESCC#CCC1=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO2/c1-5-6-7-10-8-9-13(10)11(14)15-12(2,3)4/h8H,7,9H2,1-4H3
InChIKeyVHCNJROVEPEMAM-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.53
Rot. Bonds1

About tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate

tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate (PubChem CID 134949571) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate
PubChem CID134949571
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nametert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate
SMILESCC#CCC1=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO2/c1-5-6-7-10-8-9-13(10)11(14)15-12(2,3)4/h8H,7,9H2,1-4H3
InChIKeyVHCNJROVEPEMAM-UHFFFAOYSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.53
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 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate
CID 134966751
tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate
CID 134966773
Tert-butyl 5-methyl-2,3-dihydropyrrole-1-carboxylate
CID 59764140
Tert-butyl 4-(1-propynyl)-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 68431041
Tert-butyl 2-ethylideneazetidine-1-carboxylate
CID 91445414
tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate
CID 123365143
tert-butyl N-ethyl-N-[(E)-hex-3-en-3-yl]carbamate
CID 135171091
tert-butyl (2Z)-2-ethylideneazetidine-1-carboxylate
CID 142780147
tert-butyl 4-(diethylamino)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 145331106
Tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate
CID 155054391
tert-butyl N-[(E)-3-aminopent-2-enyl]-N-butylcarbamate
CID 160510338
tert-butyl N-ethyl-N-[(3E)-hexa-3,5-dien-3-yl]carbamate
CID 166892757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate?
The IUPAC name of tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate (CID 134949571) is tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate.
What is the SMILES notation for tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate?
The canonical SMILES for tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate is CC#CCC1=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate?
The InChIKey is VHCNJROVEPEMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-6-7-10-8-9-13(10)11(14)15-12(2,3)4/h8H,7,9H2,1-4H3.
What are the key properties of tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate?
tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate is sourced from PubChem (CID 134949571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).