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

C18H21NO5 — CID 885010

IUPACethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21NO5/c1-2-22-18(21)14-4-3-9-19(11-14)17(20)8-6-13-5-7-15-16(10-13)24-12-23-15/h5-8,10,14H,2-4,9,11-12H2,1H3/b8-6+/t14-/m0/s1
InChIKeyFASRWQLRUANQQV-OWNNVSBGSA-N
MW331.37 g/mol
LogP2.23
Rot. Bonds4

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

ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 885010) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
PubChem CID885010
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21NO5/c1-2-22-18(21)14-4-3-9-19(11-14)17(20)8-6-13-5-7-15-16(10-13)24-12-23-15/h5-8,10,14H,2-4,9,11-12H2,1H3/b8-6+/t14-/m0/s1
InChIKeyFASRWQLRUANQQV-OWNNVSBGSA-N
XLogP2.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.23
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

ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55812973
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122257809
ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate
CID 95351106
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate (CID 885010) is ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1.
What is the InChIKey of ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate?
The InChIKey is FASRWQLRUANQQV-OWNNVSBGSA-N. The full InChI is InChI=1S/C18H21NO5/c1-2-22-18(21)14-4-3-9-19(11-14)17(20)8-6-13-5-7-15-16(10-13)24-12-23-15/h5-8,10,14H,2-4,9,11-12H2,1H3/b8-6+/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 885010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).