methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate

C11H17NO2 — CID 117265600

IUPACmethyl 4-(1-methylpiperidin-4-yl)but-2-ynoate
SMILESCOC(=O)C#CCC1CCN(C)CC1
InChIInChI=1S/C11H17NO2/c1-12-8-6-10(7-9-12)4-3-5-11(13)14-2/h10H,4,6-9H2,1-2H3
InChIKeyNISLDHZMZJWBCD-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.89
Rot. Bonds1

About methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate

methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate (PubChem CID 117265600) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-(1-methylpiperidin-4-yl)but-2-ynoate
PubChem CID117265600
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 4-(1-methylpiperidin-4-yl)but-2-ynoate
SMILESCOC(=O)C#CCC1CCN(C)CC1
InChIInChI=1S/C11H17NO2/c1-12-8-6-10(7-9-12)4-3-5-11(13)14-2/h10H,4,6-9H2,1-2H3
InChIKeyNISLDHZMZJWBCD-UHFFFAOYSA-N
XLogP0.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate 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 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate
CID 115026946
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 62657369
methyl 2-amino-3-(1-methylpiperidin-4-yl)propanoate
CID 83854817
4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pent-2-ynamide
CID 146386682
methyl (Z)-4-(1-methylpiperidin-4-yl)but-2-enoate
CID 117266148
methyl 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoate
CID 117268361
methyl 2-(aminomethyl)-3-(1-methylpiperidin-4-yl)propanoate
CID 112709329
methyl 2-amino-4-(1-methylpiperidin-4-yl)butanoate
CID 76818290
2-methoxy-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]acetamide
CID 63297553
ethane;4-methyl-N-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
CID 144702610

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate?
The IUPAC name of methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate (CID 117265600) is methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate.
What is the SMILES notation for methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate?
The canonical SMILES for methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate is COC(=O)C#CCC1CCN(C)CC1.
What is the InChIKey of methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate?
The InChIKey is NISLDHZMZJWBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-12-8-6-10(7-9-12)4-3-5-11(13)14-2/h10H,4,6-9H2,1-2H3.
What are the key properties of methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate?
methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate has a molecular weight of 195.26 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylpiperidin-4-yl)but-2-ynoate is sourced from PubChem (CID 117265600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).