tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate

C14H21BrN2O2 — CID 178200144

IUPACtert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CN)Cc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2/c1-14(2,3)19-13(18)17-12(9-16)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyPHZROYCZBXGZSZ-GFCCVEGCSA-N
MW329.24 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate (PubChem CID 178200144) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate
PubChem CID178200144
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Nametert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CN)Cc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2/c1-14(2,3)19-13(18)17-12(9-16)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyPHZROYCZBXGZSZ-GFCCVEGCSA-N
XLogP2.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate (CID 178200144) is tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CN)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate?
The InChIKey is PHZROYCZBXGZSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-14(2,3)19-13(18)17-12(9-16)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,18)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate has a molecular weight of 329.24 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 178200144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).