tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate

C11H17F2NO3 — CID 124703542

IUPACtert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C=O)C(F)(F)C1
InChIInChI=1S/C11H17F2NO3/c1-10(2,3)17-9(16)14-5-4-8(6-15)11(12,13)7-14/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1
InChIKeyHRVYYOQPQLCSTP-QMMMGPOBSA-N
MW249.26 g/mol
LogP2.08
Rot. Bonds1

About tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate

tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate (PubChem CID 124703542) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
PubChem CID124703542
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C=O)C(F)(F)C1
InChIInChI=1S/C11H17F2NO3/c1-10(2,3)17-9(16)14-5-4-8(6-15)11(12,13)7-14/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1
InChIKeyHRVYYOQPQLCSTP-QMMMGPOBSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
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 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 162725814
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
CID 174479814
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate (CID 124703542) is tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C=O)C(F)(F)C1.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate?
The InChIKey is HRVYYOQPQLCSTP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-10(2,3)17-9(16)14-5-4-8(6-15)11(12,13)7-14/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate has a molecular weight of 249.26 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate is sourced from PubChem (CID 124703542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).