tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H34FN3O3 — CID 86695464

IUPACtert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCNCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1
InChIInChI=1S/C25H34FN3O3/c1-7-27-16-20-13-12-19(15-28-20)17-8-10-18(11-9-17)22-21(14-26)29(25(5,6)31-22)23(30)32-24(2,3)4/h8-13,15,21-22,27H,7,14,16H2,1-6H3/t21-,22-/m1/s1
InChIKeyOPDPYXLKBRKKCL-FGZHOGPDSA-N
MW443.56 g/mol
LogP5.24
Rot. Bonds6

About tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 86695464) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID86695464
Molecular FormulaC25H34FN3O3
Molecular Weight443.56 g/mol
Exact Mass443.26
IUPAC Nametert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCNCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1
InChIInChI=1S/C25H34FN3O3/c1-7-27-16-20-13-12-19(15-28-20)17-8-10-18(11-9-17)22-21(14-26)29(25(5,6)31-22)23(30)32-24(2,3)4/h8-13,15,21-22,27H,7,14,16H2,1-6H3/t21-,22-/m1/s1
InChIKeyOPDPYXLKBRKKCL-FGZHOGPDSA-N
XLogP5.24
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 86695464) is tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCNCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.
What is the InChIKey of tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OPDPYXLKBRKKCL-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-7-27-16-20-13-12-19(15-28-20)17-8-10-18(11-9-17)22-21(14-26)29(25(5,6)31-22)23(30)32-24(2,3)4/h8-13,15,21-22,27H,7,14,16H2,1-6H3/t21-,22-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 443.56 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 86695464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).