tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate

C15H23F2N3O2 — CID 67025239

IUPACtert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(F)=C(F)C=C(N)C1C1CCNCC1
InChIInChI=1S/C15H23F2N3O2/c1-15(2,3)22-14(21)20-12(9-4-6-19-7-5-9)11(18)8-10(16)13(20)17/h8-9,12,19H,4-7,18H2,1-3H3
InChIKeyOSESIGGHRXRITI-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate

tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate (PubChem CID 67025239) has the molecular formula C15H23F2N3O2 and a molecular weight of 315.36 g/mol. Its IUPAC name is tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate
PubChem CID67025239
Molecular FormulaC15H23F2N3O2
Molecular Weight315.36 g/mol
Exact Mass315.18
IUPAC Nametert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(F)=C(F)C=C(N)C1C1CCNCC1
InChIInChI=1S/C15H23F2N3O2/c1-15(2,3)22-14(21)20-12(9-4-6-19-7-5-9)11(18)8-10(16)13(20)17/h8-9,12,19H,4-7,18H2,1-3H3
InChIKeyOSESIGGHRXRITI-UHFFFAOYSA-N
XLogP2.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-amino-2,3-difluoro-6-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67025238
tert-butyl 5-amino-2-chloro-3-fluoro-6-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67184285
tert-butyl 3-amino-6-chloro-5-fluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67184286
tert-butyl 5-amino-4-fluoro-6-piperidin-4-yl-2-(trifluoromethyl)-2H-pyridine-1-carboxylate
CID 67185011
tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate
CID 67185012
tert-butyl 5-fluoro-6-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67544136
tert-butyl 3-fluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67544138
Tert-butyl 4-[[[3-[(3,5-difluorocyclohexa-1,5-dien-1-yl)amino]-2,3-dihydropyridin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 68216748
tert-butyl 6-piperidin-4-yl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
CID 87327342
tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
CID 87327343
tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
CID 87327344
tert-butyl 2-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
CID 87327345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate (CID 67025239) is tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(F)=C(F)C=C(N)C1C1CCNCC1.
What is the InChIKey of tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
The InChIKey is OSESIGGHRXRITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O2/c1-15(2,3)22-14(21)20-12(9-4-6-19-7-5-9)11(18)8-10(16)13(20)17/h8-9,12,19H,4-7,18H2,1-3H3.
What are the key properties of tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate has a molecular weight of 315.36 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67025239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).