methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate

C17H19NO5 — CID 787348

IUPACmethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19NO5/c1-21-17(20)13-6-8-18(9-7-13)16(19)5-3-12-2-4-14-15(10-12)23-11-22-14/h2-5,10,13H,6-9,11H2,1H3/b5-3+
InChIKeyBEDPIBBRLAHUAV-HWKANZROSA-N
MW317.34 g/mol
LogP1.84
Rot. Bonds3

About methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate

methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 787348) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID787348
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19NO5/c1-21-17(20)13-6-8-18(9-7-13)16(19)5-3-12-2-4-14-15(10-12)23-11-22-14/h2-5,10,13H,6-9,11H2,1H3/b5-3+
InChIKeyBEDPIBBRLAHUAV-HWKANZROSA-N
XLogP1.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Piperine
CID 638024
Piperyline
CID 636537
Pipernonaline
CID 9974595
Chavicine
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Dehydropipernonaline
CID 6439947
Piperoleine B
CID 21580213
Pipercide
CID 5372162
Piperlonguminine
CID 5320621
Piperanine
CID 5320618
Piperettine
CID 10244953
Retrofractamide A
CID 11012859
Ilepcimide
CID 641115

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate (CID 787348) is methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is BEDPIBBRLAHUAV-HWKANZROSA-N. The full InChI is InChI=1S/C17H19NO5/c1-21-17(20)13-6-8-18(9-7-13)16(19)5-3-12-2-4-14-15(10-12)23-11-22-14/h2-5,10,13H,6-9,11H2,1H3/b5-3+.
What are the key properties of methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 787348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).