tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

C13H21F2NO4 — CID 134542927

IUPACtert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-6-5-9(7-10(17)19-4)13(14,15)8-16/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyUCBRETKOZFWWGO-VIFPVBQESA-N
MW293.31 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 134542927) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
PubChem CID134542927
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-6-5-9(7-10(17)19-4)13(14,15)8-16/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyUCBRETKOZFWWGO-VIFPVBQESA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-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 (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 134554642
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554675
tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
CID 147214057

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate (CID 134542927) is tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate is COC(=O)C[C@@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is UCBRETKOZFWWGO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-6-5-9(7-10(17)19-4)13(14,15)8-16/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 134542927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).