methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate

C19H27NO4 — CID 42558151

IUPACmethyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@H](CCc2cccc(OC)c2)C1
InChIInChI=1S/C19H27NO4/c1-23-17-7-3-5-15(13-17)8-9-16-6-4-12-20(14-16)18(21)10-11-19(22)24-2/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3/t16-/m1/s1
InChIKeyCGLDZYVAVOFLGC-MRXNPFEDSA-N
MW333.43 g/mol
LogP2.82
Rot. Bonds7

About methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 42558151) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID42558151
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@H](CCc2cccc(OC)c2)C1
InChIInChI=1S/C19H27NO4/c1-23-17-7-3-5-15(13-17)8-9-16-6-4-12-20(14-16)18(21)10-11-19(22)24-2/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3/t16-/m1/s1
InChIKeyCGLDZYVAVOFLGC-MRXNPFEDSA-N
XLogP2.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 42455323
1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45243638
N-[2-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 95524841
N-[2-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 56866134
1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 45219675
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
methyl 5-oxo-5-[(3R)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459961
methyl 5-oxo-5-[(3S)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459965
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
(1-ethylpiperidin-4-yl)-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 25298064
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate (CID 42558151) is methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC[C@H](CCc2cccc(OC)c2)C1.
What is the InChIKey of methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is CGLDZYVAVOFLGC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27NO4/c1-23-17-7-3-5-15(13-17)8-9-16-6-4-12-20(14-16)18(21)10-11-19(22)24-2/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 333.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 42558151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).