tert-butyl N-(3-phenylprop-2-ynyl)carbamate

C14H17NO2 — CID 11160602

IUPACtert-butyl N-(3-phenylprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccccc1
InChIInChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H,15,16)
InChIKeyCSCSNLXJEKWVDO-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl N-(3-phenylprop-2-ynyl)carbamate

tert-butyl N-(3-phenylprop-2-ynyl)carbamate (PubChem CID 11160602) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl N-(3-phenylprop-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-phenylprop-2-ynyl)carbamate
PubChem CID11160602
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nametert-butyl N-(3-phenylprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccccc1
InChIInChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H,15,16)
InChIKeyCSCSNLXJEKWVDO-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.56
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-(3-phenylprop-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-(3-phenylprop-2-ynyl)carbamate (CID 11160602) is tert-butyl N-(3-phenylprop-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-phenylprop-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(3-phenylprop-2-ynyl)carbamate is CC(C)(C)OC(=O)NCC#Cc1ccccc1.
What is the InChIKey of tert-butyl N-(3-phenylprop-2-ynyl)carbamate?
The InChIKey is CSCSNLXJEKWVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(3-phenylprop-2-ynyl)carbamate?
tert-butyl N-(3-phenylprop-2-ynyl)carbamate has a molecular weight of 231.29 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-phenylprop-2-ynyl)carbamate is sourced from PubChem (CID 11160602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).