tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate

C19H27F2NO2 — CID 125301503

IUPACtert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate
SMILESCCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F2NO2/c1-5-6-17(18(23)24-19(2,3)4)22-14-8-7-12-9-13(20)10-16(21)15(12)11-14/h9-10,14,17,22H,5-8,11H2,1-4H3/t14-,17-/m0/s1
InChIKeyANZJEBIOQWYXTB-YOEHRIQHSA-N
MW339.43 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate

tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate (PubChem CID 125301503) has the molecular formula C19H27F2NO2 and a molecular weight of 339.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate
PubChem CID125301503
Molecular FormulaC19H27F2NO2
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nametert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate
SMILESCCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F2NO2/c1-5-6-17(18(23)24-19(2,3)4)22-14-8-7-12-9-13(20)10-16(21)15(12)11-14/h9-10,14,17,22H,5-8,11H2,1-4H3/t14-,17-/m0/s1
InChIKeyANZJEBIOQWYXTB-YOEHRIQHSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate (CID 125301503) is tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate is CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate?
The InChIKey is ANZJEBIOQWYXTB-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H27F2NO2/c1-5-6-17(18(23)24-19(2,3)4)22-14-8-7-12-9-13(20)10-16(21)15(12)11-14/h9-10,14,17,22H,5-8,11H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate?
tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate has a molecular weight of 339.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate is sourced from PubChem (CID 125301503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).