tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate

C24H35NO3 — CID 15507625

IUPACtert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCC(C)=C=C[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO3/c1-6-7-8-10-13-19(2)16-17-22-25(23(26)28-24(3,4)5)21(18-27-22)20-14-11-9-12-15-20/h9,11-12,14-15,17,21-22H,6-8,10,13,18H2,1-5H3/t16?,21-,22+/m0/s1
InChIKeyQLSLQXAIIBJHQB-APFNHRKESA-N
MW385.55 g/mol
LogP6.39
Rot. Bonds7

About tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15507625) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID15507625
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Nametert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCC(C)=C=C[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO3/c1-6-7-8-10-13-19(2)16-17-22-25(23(26)28-24(3,4)5)21(18-27-22)20-14-11-9-12-15-20/h9,11-12,14-15,17,21-22H,6-8,10,13,18H2,1-5H3/t16?,21-,22+/m0/s1
InChIKeyQLSLQXAIIBJHQB-APFNHRKESA-N
XLogP6.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

Mlv 6976
CID 65882
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
(S)-(+)-5,5-Dimethyl-4-phenyl-2-oxazolidinone
CID 2733820
(R)-(-)-5,5-Dimethyl-4-phenyl-2-oxazolidinone
CID 6950851
(3S-cis)-(+)-2,3-Dihydro-7a-methyl-3-phenylpyrrolo[2,1-b]oxazol-5(7aH)-one
CID 7157228
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
2,3-Dimethyl-2-phenyl-1,3-oxazolidine
CID 388442
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
(4S)-3-[(2E)-But-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate (CID 15507625) is tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate is CCCCCCC(C)=C=C[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QLSLQXAIIBJHQB-APFNHRKESA-N. The full InChI is InChI=1S/C24H35NO3/c1-6-7-8-10-13-19(2)16-17-22-25(23(26)28-24(3,4)5)21(18-27-22)20-14-11-9-12-15-20/h9,11-12,14-15,17,21-22H,6-8,10,13,18H2,1-5H3/t16?,21-,22+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 385.55 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(3-methylnona-1,2-dienyl)-4-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15507625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).