tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate

C15H20BrNO3 — CID 11110630

IUPACtert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyCNNTUEOUWGOIHI-LBPRGKRZSA-N
MW342.23 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 11110630) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID11110630
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyCNNTUEOUWGOIHI-LBPRGKRZSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate (CID 11110630) is tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CBr.
What is the InChIKey of tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is CNNTUEOUWGOIHI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 342.23 g/mol, XLogP of 3.09, 5 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-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11110630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).