tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate

C22H35NO3 — CID 56981689

IUPACtert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)C[C@H]1[C@H](CCc2ccccc2)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO3/c1-16(2)15-18-19(14-13-17-11-9-8-10-12-17)25-22(6,7)23(18)20(24)26-21(3,4)5/h8-12,16,18-19H,13-15H2,1-7H3/t18-,19-/m0/s1
InChIKeyLDUBUSCTBSCGEW-OALUTQOASA-N
MW361.53 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 56981689) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID56981689
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nametert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)C[C@H]1[C@H](CCc2ccccc2)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO3/c1-16(2)15-18-19(14-13-17-11-9-8-10-12-17)25-22(6,7)23(18)20(24)26-21(3,4)5/h8-12,16,18-19H,13-15H2,1-7H3/t18-,19-/m0/s1
InChIKeyLDUBUSCTBSCGEW-OALUTQOASA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate (CID 56981689) is tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate is CC(C)C[C@H]1[C@H](CCc2ccccc2)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is LDUBUSCTBSCGEW-OALUTQOASA-N. The full InChI is InChI=1S/C22H35NO3/c1-16(2)15-18-19(14-13-17-11-9-8-10-12-17)25-22(6,7)23(18)20(24)26-21(3,4)5/h8-12,16,18-19H,13-15H2,1-7H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 361.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-5-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 56981689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).