tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate

C12H20FNO3 — CID 126741779

IUPACtert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](F)C=O)CC1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(13)8-15/h8-10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyOOBHAUMZMMCVDK-SNVBAGLBSA-N
MW245.29 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 126741779) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
PubChem CID126741779
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](F)C=O)CC1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(13)8-15/h8-10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyOOBHAUMZMMCVDK-SNVBAGLBSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[1-(tert-butylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 89049248
tert-butyl 4-(2-fluoro-3-hydroxypropyl)piperidine-1-carboxylate
CID 53302080
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-(1-amino-3-oxopropyl)piperidine-1-carboxylate
CID 88877258
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate
CID 58786584
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 4-[(1S)-2-oxo-1-phenylselanylethyl]piperidine-1-carboxylate
CID 139266573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate (CID 126741779) is tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@H](F)C=O)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is OOBHAUMZMMCVDK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(13)8-15/h8-10H,4-7H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 126741779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).