dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate

C13H21NO4 — CID 10753507

IUPACdimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)N1CCCCC1C
InChIInChI=1S/C13H21NO4/c1-9-7-5-6-8-14(9)11(13(16)18-4)10(2)12(15)17-3/h9,11H,2,5-8H2,1,3-4H3
InChIKeyCWWQHDBJKBHKDJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.13
Rot. Bonds4

About dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate

dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate (PubChem CID 10753507) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate
PubChem CID10753507
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namedimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)N1CCCCC1C
InChIInChI=1S/C13H21NO4/c1-9-7-5-6-8-14(9)11(13(16)18-4)10(2)12(15)17-3/h9,11H,2,5-8H2,1,3-4H3
InChIKeyCWWQHDBJKBHKDJ-UHFFFAOYSA-N
XLogP1.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2R)-2-methylpyrrolidin-1-yl]propanoate
CID 102329917
dimethyl 2-cyclopentyl-3-methylidenebutanedioate
CID 118363596
(2R)-2-[(2R)-2-methylpiperidin-1-yl]propanehydrazide
CID 124835817
methyl 3-(2-methylpiperidin-1-yl)butanoate
CID 43537243
methyl 2-(1-propan-2-ylpiperidin-2-yl)prop-2-enoate
CID 117266930
3-methoxy-2-(2-methylazepan-1-yl)propanehydrazide
CID 103229712
1-(1-methoxy-1-oxopropan-2-yl)piperidine-2-carboxylic acid
CID 82223955
methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate
CID 102725778
1-heptan-4-yl-2-methylpiperidine
CID 143279420
3-amino-2-(2-methylazepan-1-yl)propanoic acid
CID 64693147
(2R)-3-methyl-2-[(2R)-2-methylpiperidin-1-yl]butanoic acid
CID 124824394
3-(2-methylpyrrolidin-1-yl)butanehydrazide
CID 63569163

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate?
The IUPAC name of dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate (CID 10753507) is dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate.
What is the SMILES notation for dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate?
The canonical SMILES for dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate is C=C(C(=O)OC)C(C(=O)OC)N1CCCCC1C.
What is the InChIKey of dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate?
The InChIKey is CWWQHDBJKBHKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-7-5-6-8-14(9)11(13(16)18-4)10(2)12(15)17-3/h9,11H,2,5-8H2,1,3-4H3.
What are the key properties of dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate?
dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate has a molecular weight of 255.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate is sourced from PubChem (CID 10753507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).