tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate

C15H21F4NO4 — CID 145399272

IUPACtert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(O)COC1=C(F)C(F)=CC(F)C1F
InChIInChI=1S/C15H21F4NO4/c1-15(2,3)24-11(22)5-9(20)10(21)6-23-14-12(18)7(16)4-8(17)13(14)19/h4,7,9-10,12,21H,5-6,20H2,1-3H3/t7?,9-,10?,12?/m0/s1
InChIKeyDSOZNNFBFZMWAH-XZPLEGQPSA-N
MW355.33 g/mol
LogP2.15
Rot. Bonds6

About tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate

tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate (PubChem CID 145399272) has the molecular formula C15H21F4NO4 and a molecular weight of 355.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate
PubChem CID145399272
Molecular FormulaC15H21F4NO4
Molecular Weight355.33 g/mol
Exact Mass355.14
IUPAC Nametert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(O)COC1=C(F)C(F)=CC(F)C1F
InChIInChI=1S/C15H21F4NO4/c1-15(2,3)24-11(22)5-9(20)10(21)6-23-14-12(18)7(16)4-8(17)13(14)19/h4,7,9-10,12,21H,5-6,20H2,1-3H3/t7?,9-,10?,12?/m0/s1
InChIKeyDSOZNNFBFZMWAH-XZPLEGQPSA-N
XLogP2.15
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate (CID 145399272) is tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate is CC(C)(C)OC(=O)C[C@H](N)C(O)COC1=C(F)C(F)=CC(F)C1F.
What is the InChIKey of tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate?
The InChIKey is DSOZNNFBFZMWAH-XZPLEGQPSA-N. The full InChI is InChI=1S/C15H21F4NO4/c1-15(2,3)24-11(22)5-9(20)10(21)6-23-14-12(18)7(16)4-8(17)13(14)19/h4,7,9-10,12,21H,5-6,20H2,1-3H3/t7?,9-,10?,12?/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate?
tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate has a molecular weight of 355.33 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxypentanoate is sourced from PubChem (CID 145399272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).