(1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane

C14H18ClNO — CID 24803009

IUPAC(1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CNCC[C@]1(c1ccc(Cl)cc1)C2
InChIInChI=1S/C14H18ClNO/c1-17-10-13-8-14(13,6-7-16-9-13)11-2-4-12(15)5-3-11/h2-5,16H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyRTLOWGFIODTOMO-ZIAGYGMSSA-N
MW251.76 g/mol
LogP2.61
Rot. Bonds3

About (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane

(1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 24803009) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID24803009
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CNCC[C@]1(c1ccc(Cl)cc1)C2
InChIInChI=1S/C14H18ClNO/c1-17-10-13-8-14(13,6-7-16-9-13)11-2-4-12(15)5-3-11/h2-5,16H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyRTLOWGFIODTOMO-ZIAGYGMSSA-N
XLogP2.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (CID 24803009) is (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is COC[C@@]12CNCC[C@]1(c1ccc(Cl)cc1)C2.
What is the InChIKey of (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is RTLOWGFIODTOMO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-17-10-13-8-14(13,6-7-16-9-13)11-2-4-12(15)5-3-11/h2-5,16H,6-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
(1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 251.76 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 24803009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).