tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate

C12H20FNO3 — CID 156538156

IUPACtert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
SMILESCC[C@]1(F)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C12H20FNO3/c1-5-12(13)8-14(7-6-9(12)15)10(16)17-11(2,3)4/h5-8H2,1-4H3/t12-/m0/s1
InChIKeyJSCABIYOXANNMO-LBPRGKRZSA-N
MW245.29 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate

tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate (PubChem CID 156538156) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
PubChem CID156538156
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
SMILESCC[C@]1(F)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C12H20FNO3/c1-5-12(13)8-14(7-6-9(12)15)10(16)17-11(2,3)4/h5-8H2,1-4H3/t12-/m0/s1
InChIKeyJSCABIYOXANNMO-LBPRGKRZSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 1-ethyl-4-oxo-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 165464013
1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
CID 92982971
tert-butyl 10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 74788415
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
CID 126961989
tert-butyl 3,3-dimethyl-4-methylidenepiperidine-1-carboxylate
CID 10632966
tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate
CID 164822270
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate (CID 156538156) is tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate is CC[C@]1(F)CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate?
The InChIKey is JSCABIYOXANNMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-5-12(13)8-14(7-6-9(12)15)10(16)17-11(2,3)4/h5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate?
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 156538156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).