methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H28N2O3 — CID 56884534

IUPACmethyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)N1C[C@@H]2C(CN3CCC(c4ccccc4OC)CC3)[C@@H]2C1
InChIInChI=1S/C20H28N2O3/c1-24-19-6-4-3-5-15(19)14-7-9-21(10-8-14)11-16-17-12-22(13-18(16)17)20(23)25-2/h3-6,14,16-18H,7-13H2,1-2H3/t16?,17-,18+
InChIKeyIMTUEDHDIOTRHZ-AYHJJNSGSA-N
MW344.45 g/mol
LogP2.82
Rot. Bonds4

About methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 56884534) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID56884534
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Namemethyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)N1C[C@@H]2C(CN3CCC(c4ccccc4OC)CC3)[C@@H]2C1
InChIInChI=1S/C20H28N2O3/c1-24-19-6-4-3-5-15(19)14-7-9-21(10-8-14)11-16-17-12-22(13-18(16)17)20(23)25-2/h3-6,14,16-18H,7-13H2,1-2H3/t16?,17-,18+
InChIKeyIMTUEDHDIOTRHZ-AYHJJNSGSA-N
XLogP2.82
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 56884534) is methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COC(=O)N1C[C@@H]2C(CN3CCC(c4ccccc4OC)CC3)[C@@H]2C1.
What is the InChIKey of methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is IMTUEDHDIOTRHZ-AYHJJNSGSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-19-6-4-3-5-15(19)14-7-9-21(10-8-14)11-16-17-12-22(13-18(16)17)20(23)25-2/h3-6,14,16-18H,7-13H2,1-2H3/t16?,17-,18+.
What are the key properties of methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 56884534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).