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

C22H27FN2O3 — CID 58631201

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cccnc3)cc2)OC1(C)C
InChIInChI=1S/C22H27FN2O3/c1-21(2,3)28-20(26)25-18(13-23)19(27-22(25,4)5)16-10-8-15(9-11-16)17-7-6-12-24-14-17/h6-12,14,18-19H,13H2,1-5H3/t18-,19-/m1/s1
InChIKeyKVLGLJWUYZLNCX-RTBURBONSA-N
MW386.47 g/mol
LogP5.13
Rot. Bonds3

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

tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 58631201) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate
PubChem CID58631201
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cccnc3)cc2)OC1(C)C
InChIInChI=1S/C22H27FN2O3/c1-21(2,3)28-20(26)25-18(13-23)19(27-22(25,4)5)16-10-8-15(9-11-16)17-7-6-12-24-14-17/h6-12,14,18-19H,13H2,1-5H3/t18-,19-/m1/s1
InChIKeyKVLGLJWUYZLNCX-RTBURBONSA-N
XLogP5.13
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate (CID 58631201) is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cccnc3)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is KVLGLJWUYZLNCX-RTBURBONSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-21(2,3)28-20(26)25-18(13-23)19(27-22(25,4)5)16-10-8-15(9-11-16)17-7-6-12-24-14-17/h6-12,14,18-19H,13H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58631201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).