methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate

C17H22ClNO2 — CID 86646769

IUPACmethyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1C[C@@H]2C[C@@H](c3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C17H22ClNO2/c1-17(2,16(20)21-3)19-9-12-8-14(15(12)10-19)11-4-6-13(18)7-5-11/h4-7,12,14-15H,8-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyJRYJRHYJIVNJTR-AEGPPILISA-N
MW307.82 g/mol
LogP3.33
Rot. Bonds3

About methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate

methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate (PubChem CID 86646769) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate
PubChem CID86646769
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Namemethyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1C[C@@H]2C[C@@H](c3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C17H22ClNO2/c1-17(2,16(20)21-3)19-9-12-8-14(15(12)10-19)11-4-6-13(18)7-5-11/h4-7,12,14-15H,8-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyJRYJRHYJIVNJTR-AEGPPILISA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate with MolForge

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Related Compounds

3-[2-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 99876744
2-[2-[(4-Chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid
CID 56983890
2-[(1s,5r,6s)-6-(4-Chlorophenyl)-3-azabicyclo[3.2.0]hept-3-yl]-2-methylpropanoic acid
CID 57467463
2-[6-(4-Chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid
CID 68406355
2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid
CID 68406357
Ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate
CID 68870765
2-Methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate
CID 68871218
Methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate
CID 145107901
methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate
CID 155139256
methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate
CID 170197388
Ethyl 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoate
CID 174513327
2-[3-(4-Chlorophenyl)pyrrolidin-1-yl]propanoic acid
CID 17803116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate (CID 86646769) is methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate is COC(=O)C(C)(C)N1C[C@@H]2C[C@@H](c3ccc(Cl)cc3)[C@@H]2C1.
What is the InChIKey of methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate?
The InChIKey is JRYJRHYJIVNJTR-AEGPPILISA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-17(2,16(20)21-3)19-9-12-8-14(15(12)10-19)11-4-6-13(18)7-5-11/h4-7,12,14-15H,8-10H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate?
methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate has a molecular weight of 307.82 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 86646769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).