(1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C15H20Cl2N2O — CID 124856081

IUPAC(1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCN(Cc1nc(Cl)ccc1Cl)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C15H20Cl2N2O/c1-15(2)13(9-6-7-20-14(9)15)19(3)8-11-10(16)4-5-12(17)18-11/h4-5,9,13-14H,6-8H2,1-3H3/t9-,13+,14+/m0/s1
InChIKeyFAXDSRUDOPEUIA-CUOATXAZSA-N
MW315.24 g/mol
LogP3.63
Rot. Bonds3

About (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

(1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 124856081) has the molecular formula C15H20Cl2N2O and a molecular weight of 315.24 g/mol. Its IUPAC name is (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID124856081
Molecular FormulaC15H20Cl2N2O
Molecular Weight315.24 g/mol
Exact Mass314.10
IUPAC Name(1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCN(Cc1nc(Cl)ccc1Cl)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C15H20Cl2N2O/c1-15(2)13(9-6-7-20-14(9)15)19(3)8-11-10(16)4-5-12(17)18-11/h4-5,9,13-14H,6-8H2,1-3H3/t9-,13+,14+/m0/s1
InChIKeyFAXDSRUDOPEUIA-CUOATXAZSA-N
XLogP3.63
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 124856081) is (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CN(Cc1nc(Cl)ccc1Cl)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C.
What is the InChIKey of (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is FAXDSRUDOPEUIA-CUOATXAZSA-N. The full InChI is InChI=1S/C15H20Cl2N2O/c1-15(2)13(9-6-7-20-14(9)15)19(3)8-11-10(16)4-5-12(17)18-11/h4-5,9,13-14H,6-8H2,1-3H3/t9-,13+,14+/m0/s1.
What are the key properties of (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
(1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 315.24 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-N-[(3,6-dichloro-2-pyridinyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 124856081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).