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

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

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Related Compounds

4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
CID 119137597
[3-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-phenylmethanone
CID 22116088
2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanamine
CID 23287971
4-(2-methoxyphenyl)-1-propylpiperidine
CID 71653734
1-[4-(2-methoxyphenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110479648
1-hydroxy-4-(2-methoxyphenyl)piperidine
CID 154170969
3-[4-(2-methoxyphenyl)piperidin-1-yl]-2-phenylpropanoic acid
CID 56993017
[4-(2-methoxyphenyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 2728064
(2R)-2-[[4-(2-methoxyphenyl)piperidine-1-carbonyl]amino]propanoic acid
CID 131891318
2-(2-methoxyphenyl)-N-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]acetamide
CID 124749520
(1-hydroxycyclopentyl)-[3-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 111437303
1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane
CID 22915259

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).