tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C34H44Cl4N4O6 — CID 158875749

IUPACtert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2C[C@H]1COc1cc(Cl)cc(Cl)n1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2C[C@H]1COc1cc(Cl)nc(Cl)c1
InChIInChI=1S/2C17H22Cl2N2O3/c1-17(2,3)24-16(22)21-8-11-4-10(11)5-13(21)9-23-15-7-12(18)6-14(19)20-15;1-17(2,3)24-16(22)21-8-11-4-10(11)5-12(21)9-23-13-6-14(18)20-15(19)7-13/h6-7,10-11,13H,4-5,8-9H2,1-3H3;6-7,10-12H,4-5,8-9H2,1-3H3/t10-,11+,13-;10-,11+,12-/m00/s1
InChIKeyJCKHXPXLXDWKRA-HCGRKPQOSA-N
MW746.56 g/mol
LogP8.83
Rot. Bonds6

About tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 158875749) has the molecular formula C34H44Cl4N4O6 and a molecular weight of 746.56 g/mol. Its IUPAC name is tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID158875749
Molecular FormulaC34H44Cl4N4O6
Molecular Weight746.56 g/mol
Exact Mass744.20
IUPAC Nametert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2C[C@H]1COc1cc(Cl)cc(Cl)n1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2C[C@H]1COc1cc(Cl)nc(Cl)c1
InChIInChI=1S/2C17H22Cl2N2O3/c1-17(2,3)24-16(22)21-8-11-4-10(11)5-13(21)9-23-15-7-12(18)6-14(19)20-15;1-17(2,3)24-16(22)21-8-11-4-10(11)5-12(21)9-23-13-6-14(18)20-15(19)7-13/h6-7,10-11,13H,4-5,8-9H2,1-3H3;6-7,10-12H,4-5,8-9H2,1-3H3/t10-,11+,13-;10-,11+,12-/m00/s1
InChIKeyJCKHXPXLXDWKRA-HCGRKPQOSA-N
XLogP8.83
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.56
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

[4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 75281751
tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363697
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661
tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate
CID 173382245
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl (1R,4S,6R)-4-[2-[(5-fluoro-2-pyridinyl)oxy]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 66742551
tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045648
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 142326148
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 158875749) is tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2C[C@H]1COc1cc(Cl)cc(Cl)n1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2C[C@H]1COc1cc(Cl)nc(Cl)c1.
What is the InChIKey of tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JCKHXPXLXDWKRA-HCGRKPQOSA-N. The full InChI is InChI=1S/2C17H22Cl2N2O3/c1-17(2,3)24-16(22)21-8-11-4-10(11)5-13(21)9-23-15-7-12(18)6-14(19)20-15;1-17(2,3)24-16(22)21-8-11-4-10(11)5-12(21)9-23-13-6-14(18)20-15(19)7-13/h6-7,10-11,13H,4-5,8-9H2,1-3H3;6-7,10-12H,4-5,8-9H2,1-3H3/t10-,11+,13-;10-,11+,12-/m00/s1.
What are the key properties of tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 746.56 g/mol, XLogP of 8.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,6S)-4-[(2,6-dichloro-4-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,4S,6S)-4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 158875749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).