methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate

C12H21NO3 — CID 94020551

IUPACmethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C12H21NO3/c1-9-6-10(2)8-13(7-9)11(14)4-5-12(15)16-3/h9-10H,4-8H2,1-3H3/t9-,10+
InChIKeyWZAKHUQGHWNLQD-AOOOYVTPSA-N
MW227.30 g/mol
LogP1.44
Rot. Bonds3

About methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate

methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate (PubChem CID 94020551) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
PubChem CID94020551
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C12H21NO3/c1-9-6-10(2)8-13(7-9)11(14)4-5-12(15)16-3/h9-10H,4-8H2,1-3H3/t9-,10+
InChIKeyWZAKHUQGHWNLQD-AOOOYVTPSA-N
XLogP1.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate (CID 94020551) is methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate?
The InChIKey is WZAKHUQGHWNLQD-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-6-10(2)8-13(7-9)11(14)4-5-12(15)16-3/h9-10H,4-8H2,1-3H3/t9-,10+.
What are the key properties of methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate?
methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate has a molecular weight of 227.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 94020551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).