tert-butyl N-(3-bromo-1-phenylpropyl)carbamate

C14H20BrNO2 — CID 22026034

IUPACtert-butyl N-(3-bromo-1-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCBr)c1ccccc1
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)
InChIKeyBIQRCBDCDWBGMW-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl N-(3-bromo-1-phenylpropyl)carbamate

tert-butyl N-(3-bromo-1-phenylpropyl)carbamate (PubChem CID 22026034) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-1-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-1-phenylpropyl)carbamate
PubChem CID22026034
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nametert-butyl N-(3-bromo-1-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCBr)c1ccccc1
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)
InChIKeyBIQRCBDCDWBGMW-UHFFFAOYSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-(3-bromo-1-phenylpropyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-1-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-1-phenylpropyl)carbamate (CID 22026034) is tert-butyl N-(3-bromo-1-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-1-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-1-phenylpropyl)carbamate is CC(C)(C)OC(=O)NC(CCBr)c1ccccc1.
What is the InChIKey of tert-butyl N-(3-bromo-1-phenylpropyl)carbamate?
The InChIKey is BIQRCBDCDWBGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(3-bromo-1-phenylpropyl)carbamate?
tert-butyl N-(3-bromo-1-phenylpropyl)carbamate has a molecular weight of 314.22 g/mol, XLogP of 4.04, 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-bromo-1-phenylpropyl)carbamate is sourced from PubChem (CID 22026034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).