(6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate

C13H14BrClN2O2 — CID 23659648

IUPAC(6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)N1[C@H]2CC[C@@H]1[C@@H](Br)C2
InChIInChI=1S/C13H14BrClN2O2/c14-10-5-9-2-3-11(10)17(9)13(18)19-7-8-1-4-12(15)16-6-8/h1,4,6,9-11H,2-3,5,7H2/t9-,10-,11+/m0/s1
InChIKeyPZYANBCPAKUEHV-GARJFASQSA-N
MW345.62 g/mol
LogP3.37
Rot. Bonds2

About (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate

(6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 23659648) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID23659648
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name(6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)N1[C@H]2CC[C@@H]1[C@@H](Br)C2
InChIInChI=1S/C13H14BrClN2O2/c14-10-5-9-2-3-11(10)17(9)13(18)19-7-8-1-4-12(15)16-6-8/h1,4,6,9-11H,2-3,5,7H2/t9-,10-,11+/m0/s1
InChIKeyPZYANBCPAKUEHV-GARJFASQSA-N
XLogP3.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102123810
benzyl 3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971271
(6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate
CID 86329287
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 11449945
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate
CID 56976750
1-[2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
CID 15161196
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11797331

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 23659648) is (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate is O=C(OCc1ccc(Cl)nc1)N1[C@H]2CC[C@@H]1[C@@H](Br)C2.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is PZYANBCPAKUEHV-GARJFASQSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c14-10-5-9-2-3-11(10)17(9)13(18)19-7-8-1-4-12(15)16-6-8/h1,4,6,9-11H,2-3,5,7H2/t9-,10-,11+/m0/s1.
What are the key properties of (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
(6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 345.62 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 23659648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).