tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate

C16H20ClNO2 — CID 164687265

IUPACtert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(C#CCCCCl)c1ccccc1
InChIInChI=1S/C16H20ClNO2/c1-16(2,3)20-15(19)18(13-9-5-8-12-17)14-10-6-4-7-11-14/h4,6-7,10-11H,5,8,12H2,1-3H3
InChIKeyPTSWPUHEAKTBLY-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate

tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate (PubChem CID 164687265) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate
PubChem CID164687265
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Nametert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(C#CCCCCl)c1ccccc1
InChIInChI=1S/C16H20ClNO2/c1-16(2,3)20-15(19)18(13-9-5-8-12-17)14-10-6-4-7-11-14/h4,6-7,10-11H,5,8,12H2,1-3H3
InChIKeyPTSWPUHEAKTBLY-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate
CID 165179783
tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate
CID 165179795
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate
CID 164683789
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620
tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
CID 122218361
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
tert-butyl N-methyl-N-phenylcarbamate;chloro(diethyl)alumane
CID 174369675
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate?
The IUPAC name of tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate (CID 164687265) is tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate is CC(C)(C)OC(=O)N(C#CCCCCl)c1ccccc1.
What is the InChIKey of tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate?
The InChIKey is PTSWPUHEAKTBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-16(2,3)20-15(19)18(13-9-5-8-12-17)14-10-6-4-7-11-14/h4,6-7,10-11H,5,8,12H2,1-3H3.
What are the key properties of tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate?
tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate has a molecular weight of 293.79 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate is sourced from PubChem (CID 164687265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).