tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate

C17H21ClF2N2O2 — CID 156736141

IUPACtert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)[C@H](c1cccc(Cl)n1)C2(F)F
InChIInChI=1S/C17H21ClF2N2O2/c1-15(2,3)24-14(23)22-9-7-16(8-10-22)13(17(16,19)20)11-5-4-6-12(18)21-11/h4-6,13H,7-10H2,1-3H3/t13-/m0/s1
InChIKeyGMVMQGIJBWFXAH-ZDUSSCGKSA-N
MW358.82 g/mol
LogP4.48
Rot. Bonds1

About tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 156736141) has the molecular formula C17H21ClF2N2O2 and a molecular weight of 358.82 g/mol. Its IUPAC name is tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID156736141
Molecular FormulaC17H21ClF2N2O2
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC Nametert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)[C@H](c1cccc(Cl)n1)C2(F)F
InChIInChI=1S/C17H21ClF2N2O2/c1-15(2,3)24-14(23)22-9-7-16(8-10-22)13(17(16,19)20)11-5-4-6-12(18)21-11/h4-6,13H,7-10H2,1-3H3/t13-/m0/s1
InChIKeyGMVMQGIJBWFXAH-ZDUSSCGKSA-N
XLogP4.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 129217054
tert-butyl 4-[(6-chloro-2-ethyl-3-pyridinyl)methyl]-4-methylpiperidine-1-carboxylate
CID 143781185
tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175754847
tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 171831455
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate (CID 156736141) is tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)[C@H](c1cccc(Cl)n1)C2(F)F.
What is the InChIKey of tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is GMVMQGIJBWFXAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClF2N2O2/c1-15(2,3)24-14(23)22-9-7-16(8-10-22)13(17(16,19)20)11-5-4-6-12(18)21-11/h4-6,13H,7-10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 358.82 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 156736141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).