tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate

C17H25F2N3O2 — CID 134554642

IUPACtert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cccc(NCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)n1
InChIInChI=1S/C17H25F2N3O2/c1-12-6-5-7-14(21-12)20-10-13-8-9-22(11-17(13,18)19)15(23)24-16(2,3)4/h5-7,13H,8-11H2,1-4H3,(H,20,21)
InChIKeySTFPRJCHTDUJNT-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 134554642) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
PubChem CID134554642
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Nametert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cccc(NCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)n1
InChIInChI=1S/C17H25F2N3O2/c1-12-6-5-7-14(21-12)20-10-13-8-9-22(11-17(13,18)19)15(23)24-16(2,3)4/h5-7,13H,8-11H2,1-4H3,(H,20,21)
InChIKeySTFPRJCHTDUJNT-UHFFFAOYSA-N
XLogP3.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554675
tert-butyl 3-[2-[(6-methyl-2-pyridinyl)amino]ethyl]piperidine-1-carboxylate
CID 133483087
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl 4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 168885310
(4-methylphenyl)methyl 3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554650
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554649
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-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 175189314
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (CID 134554642) is tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is Cc1cccc(NCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)n1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is STFPRJCHTDUJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-12-6-5-7-14(21-12)20-10-13-8-9-22(11-17(13,18)19)15(23)24-16(2,3)4/h5-7,13H,8-11H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134554642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).