tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate

C18H21BrN2O2 — CID 121345285

IUPACtert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncccc1Br
InChIInChI=1S/C18H21BrN2O2/c1-18(2,3)23-17(22)21-15(12-13-8-5-4-6-9-13)16-14(19)10-7-11-20-16/h4-11,15H,12H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyDCFSFGKMMYDNNX-HNNXBMFYSA-N
MW377.28 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate (PubChem CID 121345285) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate
PubChem CID121345285
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Nametert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncccc1Br
InChIInChI=1S/C18H21BrN2O2/c1-18(2,3)23-17(22)21-15(12-13-8-5-4-6-9-13)16-14(19)10-7-11-20-16/h4-11,15H,12H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyDCFSFGKMMYDNNX-HNNXBMFYSA-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-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate (CID 121345285) is tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncccc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate?
The InChIKey is DCFSFGKMMYDNNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-18(2,3)23-17(22)21-15(12-13-8-5-4-6-9-13)16-14(19)10-7-11-20-16/h4-11,15H,12H2,1-3H3,(H,21,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-(3-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-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate is sourced from PubChem (CID 121345285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).