ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate

C8H12FNO3 — CID 67465671

IUPACethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(F)CCCNC1=O
InChIInChI=1S/C8H12FNO3/c1-2-13-7(12)8(9)4-3-5-10-6(8)11/h2-5H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyHZFXUWSKOCXJRG-QMMMGPOBSA-N
MW189.19 g/mol
LogP0.17
Rot. Bonds2

About ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate

ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate (PubChem CID 67465671) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate
PubChem CID67465671
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Nameethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(F)CCCNC1=O
InChIInChI=1S/C8H12FNO3/c1-2-13-7(12)8(9)4-3-5-10-6(8)11/h2-5H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyHZFXUWSKOCXJRG-QMMMGPOBSA-N
XLogP0.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Carbethoxy-2-piperidone
CID 97773
3-Piperidinecarboxylic acid, 4-oxo-, ethyl ester, hydrochloride (1:1)
CID 107315
4-Oxo-piperidine-3-carboxylic acid ethyl ester
CID 107316
Methyl 2-oxopiperidine-3-carboxylate
CID 3981101
Methyl 2,4-dioxopiperidine-3-carboxylate
CID 10997480
Ethyl 6-oxopiperidine-3-carboxylate
CID 15386078
Ethyl 3-fluoro-2-oxopiperidine-3-carboxylate
CID 67402659
Ethyl 3-chloro-2-oxopiperidine-3-carboxylate
CID 568505
Ethyl 3-methyl-6-oxopiperidine-3-carboxylate
CID 19019560
3-Piperidinecarboxylic acid, 4-oxo-, ethyl ester, hydrochloride
CID 11458428
Ethyl 3-(hydroxymethyl)-2-oxopiperidine-3-carboxylate
CID 165978892
(Rac)-methyl 3-fluoro-2-oxopiperidine-3-carboxylate
CID 139201067

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate (CID 67465671) is ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate is CCOC(=O)[C@]1(F)CCCNC1=O.
What is the InChIKey of ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate?
The InChIKey is HZFXUWSKOCXJRG-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12FNO3/c1-2-13-7(12)8(9)4-3-5-10-6(8)11/h2-5H2,1H3,(H,10,11)/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate?
ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 189.19 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-fluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 67465671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).