tert-butyl N-[(4-ethynylphenyl)methyl]carbamate

C14H17NO2 — CID 50742303

IUPACtert-butyl N-[(4-ethynylphenyl)methyl]carbamate
SMILESC#Cc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H17NO2/c1-5-11-6-8-12(9-7-11)10-15-13(16)17-14(2,3)4/h1,6-9H,10H2,2-4H3,(H,15,16)
InChIKeyZUTWALFGFAKUHZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl N-[(4-ethynylphenyl)methyl]carbamate

tert-butyl N-[(4-ethynylphenyl)methyl]carbamate (PubChem CID 50742303) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is tert-butyl N-[(4-ethynylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-ethynylphenyl)methyl]carbamate
PubChem CID50742303
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Nametert-butyl N-[(4-ethynylphenyl)methyl]carbamate
SMILESC#Cc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H17NO2/c1-5-11-6-8-12(9-7-11)10-15-13(16)17-14(2,3)4/h1,6-9H,10H2,2-4H3,(H,15,16)
InChIKeyZUTWALFGFAKUHZ-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-ethynylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-ethynylphenyl)methyl]carbamate (CID 50742303) is tert-butyl N-[(4-ethynylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-ethynylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-ethynylphenyl)methyl]carbamate is C#Cc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4-ethynylphenyl)methyl]carbamate?
The InChIKey is ZUTWALFGFAKUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-5-11-6-8-12(9-7-11)10-15-13(16)17-14(2,3)4/h1,6-9H,10H2,2-4H3,(H,15,16).
What are the key properties of tert-butyl N-[(4-ethynylphenyl)methyl]carbamate?
tert-butyl N-[(4-ethynylphenyl)methyl]carbamate has a molecular weight of 231.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-ethynylphenyl)methyl]carbamate is sourced from PubChem (CID 50742303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).