(1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol

C16H23NO2 — CID 170152100

IUPAC(1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol
SMILESCOCC1[C@@H]2C[C@@H](CC2O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-11(12-6-4-3-5-7-12)17-13-8-14(16(18)9-13)15(17)10-19-2/h3-7,11,13-16,18H,8-10H2,1-2H3/t11-,13+,14+,15?,16?/m1/s1
InChIKeyJJFPATXAFFRANX-IHJRZHOXSA-N
MW261.37 g/mol
LogP2.22
Rot. Bonds4

About (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol

(1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol (PubChem CID 170152100) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol.

Molecular Properties

Compound Name(1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol
PubChem CID170152100
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol
SMILESCOCC1[C@@H]2C[C@@H](CC2O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-11(12-6-4-3-5-7-12)17-13-8-14(16(18)9-13)15(17)10-19-2/h3-7,11,13-16,18H,8-10H2,1-2H3/t11-,13+,14+,15?,16?/m1/s1
InChIKeyJJFPATXAFFRANX-IHJRZHOXSA-N
XLogP2.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol?
The IUPAC name of (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol (CID 170152100) is (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol.
What is the SMILES notation for (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol?
The canonical SMILES for (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol is COCC1[C@@H]2C[C@@H](CC2O)N1[C@H](C)c1ccccc1.
What is the InChIKey of (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol?
The InChIKey is JJFPATXAFFRANX-IHJRZHOXSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(12-6-4-3-5-7-12)17-13-8-14(16(18)9-13)15(17)10-19-2/h3-7,11,13-16,18H,8-10H2,1-2H3/t11-,13+,14+,15?,16?/m1/s1.
What are the key properties of (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol?
(1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol has a molecular weight of 261.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-(methoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-5-ol is sourced from PubChem (CID 170152100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).