tert-butyl N-(3-phenylpropyl)carbamate

C14H21NO2 — CID 11806619

IUPACtert-butyl N-(3-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,15,16)
InChIKeyLRZWWLVBFRBZNI-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl N-(3-phenylpropyl)carbamate

tert-butyl N-(3-phenylpropyl)carbamate (PubChem CID 11806619) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-phenylpropyl)carbamate
PubChem CID11806619
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl N-(3-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,15,16)
InChIKeyLRZWWLVBFRBZNI-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-(3-phenylpropyl)carbamate (CID 11806619) is tert-butyl N-(3-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-phenylpropyl)carbamate is CC(C)(C)OC(=O)NCCCc1ccccc1.
What is the InChIKey of tert-butyl N-(3-phenylpropyl)carbamate?
The InChIKey is LRZWWLVBFRBZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(3-phenylpropyl)carbamate?
tert-butyl N-(3-phenylpropyl)carbamate has a molecular weight of 235.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 11806619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).