tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate

C13H17BrN2O2 — CID 86691195

IUPACtert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(Br)nc1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-10-6-9(10)8-4-5-11(14)15-7-8/h4-5,7,9-10H,6H2,1-3H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyJHMPRBHRNWAIBF-VHSXEESVSA-N
MW313.20 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate

tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate (PubChem CID 86691195) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate
PubChem CID86691195
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Nametert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(Br)nc1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-10-6-9(10)8-4-5-11(14)15-7-8/h4-5,7,9-10H,6H2,1-3H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyJHMPRBHRNWAIBF-VHSXEESVSA-N
XLogP3.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 7204889
CID 7204889
CID 46739290
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CID 1512532
CID 1512532
CID 13948280
CID 13948280
CID 4990080
CID 4990080
CID 7015522
CID 7015522
CID 14177127
CID 14177127
CID 72212362
CID 72212362
CID 165935017
CID 165935017
CID 86277392
CID 86277392
CID 134850495
CID 134850495
CID 146165264
CID 146165264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate (CID 86691195) is tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(Br)nc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate?
The InChIKey is JHMPRBHRNWAIBF-VHSXEESVSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-10-6-9(10)8-4-5-11(14)15-7-8/h4-5,7,9-10H,6H2,1-3H3,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate?
tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate has a molecular weight of 313.20 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate is sourced from PubChem (CID 86691195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).