tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate

C18H27F2NO3 — CID 146175558

IUPACtert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate
SMILESCOC1=C(F)CC(C)([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)C=C1
InChIInChI=1S/C18H27F2NO3/c1-17(2,3)24-16(22)21-9-7-12(14(20)11-21)18(4)8-6-15(23-5)13(19)10-18/h6,8,12,14H,7,9-11H2,1-5H3/t12-,14-,18?/m1/s1
InChIKeyYDZIUCSMCGSVDI-LTPICJTISA-N
MW343.41 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate (PubChem CID 146175558) has the molecular formula C18H27F2NO3 and a molecular weight of 343.41 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate
PubChem CID146175558
Molecular FormulaC18H27F2NO3
Molecular Weight343.41 g/mol
Exact Mass343.20
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate
SMILESCOC1=C(F)CC(C)([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)C=C1
InChIInChI=1S/C18H27F2NO3/c1-17(2,3)24-16(22)21-9-7-12(14(20)11-21)18(4)8-6-15(23-5)13(19)10-18/h6,8,12,14H,7,9-11H2,1-5H3/t12-,14-,18?/m1/s1
InChIKeyYDZIUCSMCGSVDI-LTPICJTISA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate (CID 146175558) is tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate is COC1=C(F)CC(C)([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)C=C1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate?
The InChIKey is YDZIUCSMCGSVDI-LTPICJTISA-N. The full InChI is InChI=1S/C18H27F2NO3/c1-17(2,3)24-16(22)21-9-7-12(14(20)11-21)18(4)8-6-15(23-5)13(19)10-18/h6,8,12,14H,7,9-11H2,1-5H3/t12-,14-,18?/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 146175558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).