tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate

C16H19NO2 — CID 165179783

IUPACtert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate
SMILESC=CCC#CN(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H19NO2/c1-5-6-10-13-17(14-11-8-7-9-12-14)15(18)19-16(2,3)4/h5,7-9,11-12H,1,6H2,2-4H3
InChIKeyLFEZIDKMARUFRT-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.97
Rot. Bonds2

About tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate

tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate (PubChem CID 165179783) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate
PubChem CID165179783
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nametert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate
SMILESC=CCC#CN(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H19NO2/c1-5-6-10-13-17(14-11-8-7-9-12-14)15(18)19-16(2,3)4/h5,7-9,11-12H,1,6H2,2-4H3
InChIKeyLFEZIDKMARUFRT-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate
CID 164687265
tert-butyl N-methyl-N-pent-4-en-1-ynylcarbamate
CID 102530378
tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate
CID 165179795
tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate
CID 102140638
tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
CID 122218361
tert-butyl N-ethenyl-N-[2-(N-methylanilino)ethyl]carbamate
CID 15316571
tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate
CID 164683789
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
tert-butyl N-(4-hydroxyphenyl)-N-prop-2-enylcarbamate
CID 68626406
tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
CID 102187327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate?
The IUPAC name of tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate (CID 165179783) is tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate is C=CCC#CN(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate?
The InChIKey is LFEZIDKMARUFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-5-6-10-13-17(14-11-8-7-9-12-14)15(18)19-16(2,3)4/h5,7-9,11-12H,1,6H2,2-4H3.
What are the key properties of tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate?
tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate has a molecular weight of 257.33 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate is sourced from PubChem (CID 165179783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).