tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate

C14H18F4N2O2 — CID 155764998

IUPACtert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)N(C)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C14H18F4N2O2/c1-7(6-8(21)22-14(2,3)4)20(5)11-9(15)12(17)19-13(18)10(11)16/h7H,6H2,1-5H3/t7-/m1/s1
InChIKeyOGGCQKIBEPWXHS-SSDOTTSWSA-N
MW322.30 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate

tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate (PubChem CID 155764998) has the molecular formula C14H18F4N2O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate
PubChem CID155764998
Molecular FormulaC14H18F4N2O2
Molecular Weight322.30 g/mol
Exact Mass322.13
IUPAC Nametert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)N(C)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C14H18F4N2O2/c1-7(6-8(21)22-14(2,3)4)20(5)11-9(15)12(17)19-13(18)10(11)16/h7H,6H2,1-5H3/t7-/m1/s1
InChIKeyOGGCQKIBEPWXHS-SSDOTTSWSA-N
XLogP3.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
tert-butyl (3R)-3-methylpentanoate
CID 158245009
ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate
CID 21198241
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
CID 170586865
CID 170586865
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate
CID 10944663
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
tert-butyl 3,3-diaminopropanoate
CID 57031897
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
tert-butyl 3,3-diethoxypropanoate
CID 13066056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate?
The IUPAC name of tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate (CID 155764998) is tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate.
What is the SMILES notation for tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate?
The canonical SMILES for tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate is C[C@H](CC(=O)OC(C)(C)C)N(C)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate?
The InChIKey is OGGCQKIBEPWXHS-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H18F4N2O2/c1-7(6-8(21)22-14(2,3)4)20(5)11-9(15)12(17)19-13(18)10(11)16/h7H,6H2,1-5H3/t7-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate?
tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate has a molecular weight of 322.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butanoate is sourced from PubChem (CID 155764998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).