tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate

C16H24BrNO3 — CID 155970417

IUPACtert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCBr)COCc1ccccc1
InChIInChI=1S/C16H24BrNO3/c1-16(2,3)21-15(19)18-14(9-10-17)12-20-11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyIRHCCPUJFZDEEV-AWEZNQCLSA-N
MW358.28 g/mol
LogP3.88
Rot. Bonds7

About tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate (PubChem CID 155970417) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate
PubChem CID155970417
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Nametert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCBr)COCc1ccccc1
InChIInChI=1S/C16H24BrNO3/c1-16(2,3)21-15(19)18-14(9-10-17)12-20-11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyIRHCCPUJFZDEEV-AWEZNQCLSA-N
XLogP3.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]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-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate (CID 155970417) is tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCBr)COCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is IRHCCPUJFZDEEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-16(2,3)21-15(19)18-14(9-10-17)12-20-11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 358.28 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-bromo-1-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 155970417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).