methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate

C12H21NO2 — CID 123836616

IUPACmethyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate
SMILESC=CCC1(CCC(=O)OC)CCCNC1
InChIInChI=1S/C12H21NO2/c1-3-6-12(7-4-9-13-10-12)8-5-11(14)15-2/h3,13H,1,4-10H2,2H3
InChIKeyQQXVECRIJJGCQK-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.89
Rot. Bonds5

About methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate

methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate (PubChem CID 123836616) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate
PubChem CID123836616
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate
SMILESC=CCC1(CCC(=O)OC)CCCNC1
InChIInChI=1S/C12H21NO2/c1-3-6-12(7-4-9-13-10-12)8-5-11(14)15-2/h3,13H,1,4-10H2,2H3
InChIKeyQQXVECRIJJGCQK-UHFFFAOYSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-prop-2-enylcyclohexyl)acetate
CID 67656256
methyl 3-(3-phenylpiperidin-3-yl)propanoate
CID 12701342
methyl 3-[1-(1-aminocyclopropyl)cyclobutyl]propanoate
CID 166774672
methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
CID 155131372
methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
CID 129141788
methyl 3-(2,2-dimethylpiperazin-1-yl)propanoate;dihydrochloride
CID 174695891
methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
CID 87946009
3-benzyl-3-prop-2-enylpiperidine
CID 123751014
methyl 2-(3-ethylpyrrolidin-3-yl)acetate
CID 165479057
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate
CID 59065415
1,1-bis(prop-2-enyl)cycloheptane
CID 90742385

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate?
The IUPAC name of methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate (CID 123836616) is methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate?
The canonical SMILES for methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate is C=CCC1(CCC(=O)OC)CCCNC1.
What is the InChIKey of methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate?
The InChIKey is QQXVECRIJJGCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-6-12(7-4-9-13-10-12)8-5-11(14)15-2/h3,13H,1,4-10H2,2H3.
What are the key properties of methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate?
methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate has a molecular weight of 211.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate is sourced from PubChem (CID 123836616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).