tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate

C15H21F4N3O2 — CID 133388059

IUPACtert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate
SMILESCC(C)C(CNc1c(F)c(F)nc(F)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21F4N3O2/c1-7(2)8(21-14(23)24-15(3,4)5)6-20-11-9(16)12(18)22-13(19)10(11)17/h7-8H,6H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyPPMCKKYDDKKMLC-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.60
Rot. Bonds5

About tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate (PubChem CID 133388059) has the molecular formula C15H21F4N3O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate
PubChem CID133388059
Molecular FormulaC15H21F4N3O2
Molecular Weight351.34 g/mol
Exact Mass351.16
IUPAC Nametert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate
SMILESCC(C)C(CNc1c(F)c(F)nc(F)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21F4N3O2/c1-7(2)8(21-14(23)24-15(3,4)5)6-20-11-9(16)12(18)22-13(19)10(11)17/h7-8H,6H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyPPMCKKYDDKKMLC-UHFFFAOYSA-N
XLogP3.60
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]diselanyl]butan-2-yl]carbamate
CID 139264879
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813
tert-butyl N-[(1Z,3S)-1-amino-1-hydroxyimino-4-methylpentan-3-yl]carbamate
CID 138708705
tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
CID 10544071
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
tert-butyl N-[3-methyl-1-(1-methylsulfonylpropan-2-ylamino)butan-2-yl]carbamate
CID 103913962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate (CID 133388059) is tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate is CC(C)C(CNc1c(F)c(F)nc(F)c1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate?
The InChIKey is PPMCKKYDDKKMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4N3O2/c1-7(2)8(21-14(23)24-15(3,4)5)6-20-11-9(16)12(18)22-13(19)10(11)17/h7-8H,6H2,1-5H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate has a molecular weight of 351.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 133388059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).