tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H26FNO5 — CID 58631190

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CF)cc1
InChIInChI=1S/C19H26FNO5/c1-18(2,3)26-17(23)21-14(11-20)15(25-19(21,4)5)12-7-9-13(10-8-12)16(22)24-6/h7-10,14-15H,11H2,1-6H3/t14-,15-/m1/s1
InChIKeyAYOPJXXOXLPCRH-HUUCEWRRSA-N
MW367.42 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 58631190) has the molecular formula C19H26FNO5 and a molecular weight of 367.42 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID58631190
Molecular FormulaC19H26FNO5
Molecular Weight367.42 g/mol
Exact Mass367.18
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CF)cc1
InChIInChI=1S/C19H26FNO5/c1-18(2,3)26-17(23)21-14(11-20)15(25-19(21,4)5)12-7-9-13(10-8-12)16(22)24-6/h7-10,14-15H,11H2,1-6H3/t14-,15-/m1/s1
InChIKeyAYOPJXXOXLPCRH-HUUCEWRRSA-N
XLogP3.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

4-(2-((R)-2-((S)-3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoate
CID 10291963
4-(2-((R)-2-((S)-3-hydroxyhept-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoate
CID 44442327
4-[2-[(2R)-2-[(E,3S)-3-hydroxynon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455236
4-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 24746780
4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)phenyl)but-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 11339240
[2-(Azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 2433412
4-(2-pyrrolidin-1-yl-pentanoyl)benzoic acid methyl Ester
CID 11415039
4-[2-[(2R)-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455157
4-[2-[(2R)-2-[(E,3S)-3-hydroxyhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455158
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate
CID 2355165
4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72950929
4-(2-((S)-2-((S)-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 11405770

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 58631190) is tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)c1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CF)cc1.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AYOPJXXOXLPCRH-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H26FNO5/c1-18(2,3)26-17(23)21-14(11-20)15(25-19(21,4)5)12-7-9-13(10-8-12)16(22)24-6/h7-10,14-15H,11H2,1-6H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58631190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).