methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate

C13H23NO2 — CID 117267386

IUPACmethyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
SMILESCOC(=O)C/C=C\C1CCN(C(C)C)CC1
InChIInChI=1S/C13H23NO2/c1-11(2)14-9-7-12(8-10-14)5-4-6-13(15)16-3/h4-5,11-12H,6-10H2,1-3H3/b5-4-
InChIKeyVFLBBINKTAEDOZ-PLNGDYQASA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds4

About methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate

methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate (PubChem CID 117267386) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
PubChem CID117267386
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
SMILESCOC(=O)C/C=C\C1CCN(C(C)C)CC1
InChIInChI=1S/C13H23NO2/c1-11(2)14-9-7-12(8-10-14)5-4-6-13(15)16-3/h4-5,11-12H,6-10H2,1-3H3/b5-4-
InChIKeyVFLBBINKTAEDOZ-PLNGDYQASA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate 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

(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-en-1-ol
CID 117265989
methyl (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enoate
CID 117267442
methyl (Z)-4-(thian-4-yl)but-3-enoate
CID 117267379
(E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
CID 23062630
(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
CID 117266122
ethyl (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoate
CID 23062586
4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
CID 117267346
methyl 2-(1-propan-2-ylazepan-4-yl)acetate
CID 174154196
methyl (Z)-5-methylhex-3-enoate
CID 117268010
methyl (Z)-5-(1-propan-2-ylpiperidin-2-yl)pent-3-enoate
CID 117267758
(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enal
CID 117266045
methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate
CID 101139160

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate?
The IUPAC name of methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate (CID 117267386) is methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate?
The canonical SMILES for methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate is COC(=O)C/C=C\C1CCN(C(C)C)CC1.
What is the InChIKey of methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate?
The InChIKey is VFLBBINKTAEDOZ-PLNGDYQASA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(2)14-9-7-12(8-10-14)5-4-6-13(15)16-3/h4-5,11-12H,6-10H2,1-3H3/b5-4-.
What are the key properties of methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate?
methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate is sourced from PubChem (CID 117267386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).