tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate

C14H19NO3 — CID 87143174

IUPACtert-butyl N-[2-(3-formylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(C=O)c1
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-7-11-5-4-6-12(9-11)10-16/h4-6,9-10H,7-8H2,1-3H3,(H,15,17)
InChIKeyZPQVFCBZTIFUKQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate

tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate (PubChem CID 87143174) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-formylphenyl)ethyl]carbamate
PubChem CID87143174
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl N-[2-(3-formylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(C=O)c1
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-7-11-5-4-6-12(9-11)10-16/h4-6,9-10H,7-8H2,1-3H3,(H,15,17)
InChIKeyZPQVFCBZTIFUKQ-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate (CID 87143174) is tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc(C=O)c1.
What is the InChIKey of tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate?
The InChIKey is ZPQVFCBZTIFUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-7-11-5-4-6-12(9-11)10-16/h4-6,9-10H,7-8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate?
tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-formylphenyl)ethyl]carbamate is sourced from PubChem (CID 87143174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).