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

C11H20F2N2O2 — CID 164876565

IUPACtert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
SMILESCN[C@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C11H20F2N2O2/c1-10(2,3)17-9(16)15-6-5-8(14-4)11(12,13)7-15/h8,14H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyRQGHKJCTPXOFIU-QMMMGPOBSA-N
MW250.29 g/mol
LogP1.85
Rot. Bonds1

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

tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate (PubChem CID 164876565) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
PubChem CID164876565
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
SMILESCN[C@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C11H20F2N2O2/c1-10(2,3)17-9(16)15-6-5-8(14-4)11(12,13)7-15/h8,14H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyRQGHKJCTPXOFIU-QMMMGPOBSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-3,3-difluoro-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 122445238
tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 145134217
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
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
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
tert-butyl 3,3-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 114235505
tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
CID 166078048
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate (CID 164876565) is tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate is CN[C@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate?
The InChIKey is RQGHKJCTPXOFIU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-10(2,3)17-9(16)15-6-5-8(14-4)11(12,13)7-15/h8,14H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate is sourced from PubChem (CID 164876565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).