tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate

C16H19NO3 — CID 102500965

IUPACtert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate
SMILESC#CC(O)(C=C)c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO3/c1-6-16(19,7-2)12-10-8-9-11-13(12)17-14(18)20-15(3,4)5/h1,7-11,19H,2H2,3-5H3,(H,17,18)
InChIKeyAKCGCUSVAPUOFK-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate

tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate (PubChem CID 102500965) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate
PubChem CID102500965
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nametert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate
SMILESC#CC(O)(C=C)c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO3/c1-6-16(19,7-2)12-10-8-9-11-13(12)17-14(18)20-15(3,4)5/h1,7-11,19H,2H2,3-5H3,(H,17,18)
InChIKeyAKCGCUSVAPUOFK-UHFFFAOYSA-N
XLogP3.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 4935485
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tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate (CID 102500965) is tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate is C#CC(O)(C=C)c1ccccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate?
The InChIKey is AKCGCUSVAPUOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-6-16(19,7-2)12-10-8-9-11-13(12)17-14(18)20-15(3,4)5/h1,7-11,19H,2H2,3-5H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate?
tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate has a molecular weight of 273.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate is sourced from PubChem (CID 102500965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).