tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate

C18H21BrN2O2 — CID 129209777

IUPACtert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C18H21BrN2O2/c1-18(2,3)23-17(22)21-16(11-13-7-5-4-6-8-13)15-10-9-14(19)12-20-15/h4-10,12,16H,11H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyWZHKAWCOJDMAKK-INIZCTEOSA-N
MW377.28 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate (PubChem CID 129209777) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate
PubChem CID129209777
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Nametert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C18H21BrN2O2/c1-18(2,3)23-17(22)21-16(11-13-7-5-4-6-8-13)15-10-9-14(19)12-20-15/h4-10,12,16H,11H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyWZHKAWCOJDMAKK-INIZCTEOSA-N
XLogP4.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate (CID 129209777) is tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(Br)cn1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate?
The InChIKey is WZHKAWCOJDMAKK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-18(2,3)23-17(22)21-16(11-13-7-5-4-6-8-13)15-10-9-14(19)12-20-15/h4-10,12,16H,11H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate has a molecular weight of 377.28 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate is sourced from PubChem (CID 129209777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).