dimethyl 2-(4-methylpiperidin-1-yl)butanedioate

C12H21NO4 — CID 18801785

IUPACdimethyl 2-(4-methylpiperidin-1-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)N1CCC(C)CC1
InChIInChI=1S/C12H21NO4/c1-9-4-6-13(7-5-9)10(12(15)17-3)8-11(14)16-2/h9-10H,4-8H2,1-3H3
InChIKeyYPFOWLLRKPTPRH-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.82
Rot. Bonds4

About dimethyl 2-(4-methylpiperidin-1-yl)butanedioate

dimethyl 2-(4-methylpiperidin-1-yl)butanedioate (PubChem CID 18801785) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is dimethyl 2-(4-methylpiperidin-1-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methylpiperidin-1-yl)butanedioate
PubChem CID18801785
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namedimethyl 2-(4-methylpiperidin-1-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)N1CCC(C)CC1
InChIInChI=1S/C12H21NO4/c1-9-4-6-13(7-5-9)10(12(15)17-3)8-11(14)16-2/h9-10H,4-8H2,1-3H3
InChIKeyYPFOWLLRKPTPRH-UHFFFAOYSA-N
XLogP0.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylpiperidin-1-yl)butanedioate?
The IUPAC name of dimethyl 2-(4-methylpiperidin-1-yl)butanedioate (CID 18801785) is dimethyl 2-(4-methylpiperidin-1-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(4-methylpiperidin-1-yl)butanedioate?
The canonical SMILES for dimethyl 2-(4-methylpiperidin-1-yl)butanedioate is COC(=O)CC(C(=O)OC)N1CCC(C)CC1.
What is the InChIKey of dimethyl 2-(4-methylpiperidin-1-yl)butanedioate?
The InChIKey is YPFOWLLRKPTPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-9-4-6-13(7-5-9)10(12(15)17-3)8-11(14)16-2/h9-10H,4-8H2,1-3H3.
What are the key properties of dimethyl 2-(4-methylpiperidin-1-yl)butanedioate?
dimethyl 2-(4-methylpiperidin-1-yl)butanedioate has a molecular weight of 243.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylpiperidin-1-yl)butanedioate is sourced from PubChem (CID 18801785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).