tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol

C11H21F2NO3 — CID 174758740

IUPACtert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol
SMILESCC(C)(C)OC=O.OC[C@@H]1CCC(F)(F)CN1
InChIInChI=1S/C6H11F2NO.C5H10O2/c7-6(8)2-1-5(3-10)9-4-6;1-5(2,3)7-4-6/h5,9-10H,1-4H2;4H,1-3H3/t5-;/m0./s1
InChIKeyDBQLBHQOGRRDMH-JEDNCBNOSA-N
MW253.29 g/mol
LogP1.32
Rot. Bonds2

About tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol

tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol (PubChem CID 174758740) has the molecular formula C11H21F2NO3 and a molecular weight of 253.29 g/mol. Its IUPAC name is tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol.

Molecular Properties

Compound Nametert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol
PubChem CID174758740
Molecular FormulaC11H21F2NO3
Molecular Weight253.29 g/mol
Exact Mass253.15
IUPAC Nametert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol
SMILESCC(C)(C)OC=O.OC[C@@H]1CCC(F)(F)CN1
InChIInChI=1S/C6H11F2NO.C5H10O2/c7-6(8)2-1-5(3-10)9-4-6;1-5(2,3)7-4-6/h5,9-10H,1-4H2;4H,1-3H3/t5-;/m0./s1
InChIKeyDBQLBHQOGRRDMH-JEDNCBNOSA-N
XLogP1.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-5,5-difluoropiperidin-2-yl]methanol
CID 97357063
tert-butyl formate;4,4-difluoropiperidine
CID 174784442
tert-butyl formate;[(2S)-piperazin-2-yl]methanol
CID 159575377
(4-aminopiperidin-4-yl)methanol;tert-butyl formate
CID 174950700
(5,5-difluoropiperidin-2-yl)methanamine
CID 171530972
tert-butyl formate;ethane
CID 175326717
tert-butyl formate;piperazine
CID 159581918
tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol
CID 174718182
[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;hydrochloride
CID 74890069
tert-butyl formate;4-(3-hydroxypropyl)piperidin-4-ol
CID 174761865
tert-butyl formate;[(2S)-pyrrolidin-2-yl]methanamine
CID 174792425
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol
CID 174428984

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol?
The IUPAC name of tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol (CID 174758740) is tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol.
What is the SMILES notation for tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol?
The canonical SMILES for tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol is CC(C)(C)OC=O.OC[C@@H]1CCC(F)(F)CN1.
What is the InChIKey of tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol?
The InChIKey is DBQLBHQOGRRDMH-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H11F2NO.C5H10O2/c7-6(8)2-1-5(3-10)9-4-6;1-5(2,3)7-4-6/h5,9-10H,1-4H2;4H,1-3H3/t5-;/m0./s1.
What are the key properties of tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol?
tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol has a molecular weight of 253.29 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;[(2S)-5,5-difluoropiperidin-2-yl]methanol is sourced from PubChem (CID 174758740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).