ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate

C16H29FN2O3 — CID 142523845

IUPACethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate
SMILESCC.CC.COC(=O)c1ccc[nH]c1=O.F[C@H]1CCCNC1
InChIInChI=1S/C7H7NO3.C5H10FN.2C2H6/c1-11-7(10)5-3-2-4-8-6(5)9;6-5-2-1-3-7-4-5;2*1-2/h2-4H,1H3,(H,8,9);5,7H,1-4H2;2*1-2H3/t;5-;;/m.0../s1
InChIKeyOBUUGGWEASNTSS-QEJHLSQBSA-N
MW316.42 g/mol
LogP2.92
Rot. Bonds1

About ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate

ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 142523845) has the molecular formula C16H29FN2O3 and a molecular weight of 316.42 g/mol. Its IUPAC name is ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate
PubChem CID142523845
Molecular FormulaC16H29FN2O3
Molecular Weight316.42 g/mol
Exact Mass316.22
IUPAC Nameethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate
SMILESCC.CC.COC(=O)c1ccc[nH]c1=O.F[C@H]1CCCNC1
InChIInChI=1S/C7H7NO3.C5H10FN.2C2H6/c1-11-7(10)5-3-2-4-8-6(5)9;6-5-2-1-3-7-4-5;2*1-2/h2-4H,1H3,(H,8,9);5,7H,1-4H2;2*1-2H3/t;5-;;/m.0../s1
InChIKeyOBUUGGWEASNTSS-QEJHLSQBSA-N
XLogP2.92
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate (CID 142523845) is ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate is CC.CC.COC(=O)c1ccc[nH]c1=O.F[C@H]1CCCNC1.
What is the InChIKey of ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is OBUUGGWEASNTSS-QEJHLSQBSA-N. The full InChI is InChI=1S/C7H7NO3.C5H10FN.2C2H6/c1-11-7(10)5-3-2-4-8-6(5)9;6-5-2-1-3-7-4-5;2*1-2/h2-4H,1H3,(H,8,9);5,7H,1-4H2;2*1-2H3/t;5-;;/m.0../s1.
What are the key properties of ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate?
ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 142523845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).