ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate

C12H17F2NO3 — CID 175104392

IUPACethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate
SMILESCCOC(=O)CCC=CN1CCC(F)(F)C(=O)C1
InChIInChI=1S/C12H17F2NO3/c1-2-18-11(17)5-3-4-7-15-8-6-12(13,14)10(16)9-15/h4,7H,2-3,5-6,8-9H2,1H3
InChIKeySCQWROMWCJPRFU-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.75
Rot. Bonds5

About ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate

ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate (PubChem CID 175104392) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate
PubChem CID175104392
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Nameethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate
SMILESCCOC(=O)CCC=CN1CCC(F)(F)C(=O)C1
InChIInChI=1S/C12H17F2NO3/c1-2-18-11(17)5-3-4-7-15-8-6-12(13,14)10(16)9-15/h4,7H,2-3,5-6,8-9H2,1H3
InChIKeySCQWROMWCJPRFU-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (E)-5-cyanopent-4-enoate
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tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylate
CID 126739379
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
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ethyl (E)-tridec-4-enoate
CID 10944557
ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate
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ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
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ethyl 6,7-dihydroxyhept-4-enoate
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ethyl (E)-10-hydroxydec-4-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate?
The IUPAC name of ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate (CID 175104392) is ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate.
What is the SMILES notation for ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate?
The canonical SMILES for ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate is CCOC(=O)CCC=CN1CCC(F)(F)C(=O)C1.
What is the InChIKey of ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate?
The InChIKey is SCQWROMWCJPRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-2-18-11(17)5-3-4-7-15-8-6-12(13,14)10(16)9-15/h4,7H,2-3,5-6,8-9H2,1H3.
What are the key properties of ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate?
ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate has a molecular weight of 261.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4-difluoro-3-oxopiperidin-1-yl)pent-4-enoate is sourced from PubChem (CID 175104392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).