methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate

C14H25NO2 — CID 117268756

IUPACmethyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCCN(C(C)C)C1
InChIInChI=1S/C14H25NO2/c1-11(2)15-7-5-6-13(10-15)8-12(3)9-14(16)17-4/h11,13H,3,5-10H2,1-2,4H3
InChIKeyHHLAJGAJCZIGKB-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.62
Rot. Bonds5

About methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate

methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate (PubChem CID 117268756) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate
PubChem CID117268756
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCCN(C(C)C)C1
InChIInChI=1S/C14H25NO2/c1-11(2)15-7-5-6-13(10-15)8-12(3)9-14(16)17-4/h11,13H,3,5-10H2,1-2,4H3
InChIKeyHHLAJGAJCZIGKB-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoate
CID 117268361
methyl 2-(1-propan-2-ylazepan-4-yl)acetate
CID 174154196
methanol;3-(methoxymethyl)-1-propan-2-ylpiperidine
CID 172576332
(3S)-3-(methoxymethyl)-1-propan-2-ylpiperidine
CID 167395488
2-[[(3S)-1-propan-2-ylpiperidin-3-yl]methoxy]acetic acid
CID 162750163
[(3R)-1-propan-2-ylpiperidin-3-yl]methanol
CID 26722498
(2S)-2-[(3R)-3-(methoxymethyl)piperidin-1-yl]propanoic acid
CID 129413747
O-[2-(1-propan-2-ylpiperidin-3-yl)ethyl]hydroxylamine
CID 117126792
methyl 2-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115103333
3-amino-N-[(1-propan-2-ylpiperidin-3-yl)methyl]cyclopentane-1-carboxamide
CID 119866673
methyl (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enoate
CID 117267442
3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine
CID 117268316

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate?
The IUPAC name of methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate (CID 117268756) is methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate.
What is the SMILES notation for methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate?
The canonical SMILES for methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate is C=C(CC(=O)OC)CC1CCCN(C(C)C)C1.
What is the InChIKey of methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate?
The InChIKey is HHLAJGAJCZIGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11(2)15-7-5-6-13(10-15)8-12(3)9-14(16)17-4/h11,13H,3,5-10H2,1-2,4H3.
What are the key properties of methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate?
methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate has a molecular weight of 239.36 g/mol, XLogP of 2.62, 5 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-3-yl)methyl]but-3-enoate is sourced from PubChem (CID 117268756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).