methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate

C12H19NO2 — CID 117265638

IUPACmethyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1CCCCN1C(C)C
InChIInChI=1S/C12H19NO2/c1-10(2)13-9-5-4-6-11(13)7-8-12(14)15-3/h10-11H,4-6,9H2,1-3H3
InChIKeyFZDGJLNWIVKRKD-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.43
Rot. Bonds1

About methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate

methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate (PubChem CID 117265638) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate
PubChem CID117265638
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1CCCCN1C(C)C
InChIInChI=1S/C12H19NO2/c1-10(2)13-9-5-4-6-11(13)7-8-12(14)15-3/h10-11H,4-6,9H2,1-3H3
InChIKeyFZDGJLNWIVKRKD-UHFFFAOYSA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.43
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'}

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Related Compounds

methyl 2-(1-propan-2-ylpiperidin-2-yl)prop-2-enoate
CID 117266930
methyl 2-(2-cyanopiperidin-1-yl)butanoate
CID 12957470
methyl 3-(2-methylpiperidin-1-yl)butanoate
CID 43537243
tert-butyl 3-(1-methylpyrrolidin-2-yl)prop-2-ynoate
CID 165466480
ethane;1-propan-2-ylpiperidine-2-carboxylic acid
CID 144742898
methyl (Z)-5-(1-propan-2-ylpiperidin-2-yl)pent-3-enoate
CID 117267758
1-(1-methoxy-1-oxopropan-2-yl)piperidine-2-carboxylic acid
CID 82223955
1-(1-propan-2-ylpiperidin-2-yl)propan-2-one
CID 79537839
methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 103705549
methyl 3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propanoate
CID 162750775
methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate
CID 169177443
1-[(2R)-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 59945997

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate (CID 117265638) is methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate is COC(=O)C#CC1CCCCN1C(C)C.
What is the InChIKey of methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate?
The InChIKey is FZDGJLNWIVKRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(2)13-9-5-4-6-11(13)7-8-12(14)15-3/h10-11H,4-6,9H2,1-3H3.
What are the key properties of methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate?
methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate has a molecular weight of 209.29 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-propan-2-ylpiperidin-2-yl)prop-2-ynoate is sourced from PubChem (CID 117265638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).