benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C19H19ClN2O2 — CID 15428541

IUPACbenzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(Cl)nc1
InChIInChI=1S/C19H19ClN2O2/c20-18-7-6-14(10-21-18)17-9-16-8-15(17)11-22(16)19(23)24-12-13-4-2-1-3-5-13/h1-7,10,15-17H,8-9,11-12H2/t15-,16-,17-/m0/s1
InChIKeyIVCIXUHJTHTMML-ULQDDVLXSA-N
MW342.83 g/mol
LogP4.25
Rot. Bonds3

About benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 15428541) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID15428541
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Namebenzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(Cl)nc1
InChIInChI=1S/C19H19ClN2O2/c20-18-7-6-14(10-21-18)17-9-16-8-15(17)11-22(16)19(23)24-12-13-4-2-1-3-5-13/h1-7,10,15-17H,8-9,11-12H2/t15-,16-,17-/m0/s1
InChIKeyIVCIXUHJTHTMML-ULQDDVLXSA-N
XLogP4.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158562234
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971271
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
benzyl 2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 57474919
benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 129379581

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 15428541) is benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(Cl)nc1.
What is the InChIKey of benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IVCIXUHJTHTMML-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c20-18-7-6-14(10-21-18)17-9-16-8-15(17)11-22(16)19(23)24-12-13-4-2-1-3-5-13/h1-7,10,15-17H,8-9,11-12H2/t15-,16-,17-/m0/s1.
What are the key properties of benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 342.83 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 15428541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).