tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate

C24H34N2O5 — CID 16733541

IUPACtert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](CCOCc1ccccc1)c1coc([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H34N2O5/c1-17(12-13-28-14-18-10-8-7-9-11-18)19-15-29-21(25-19)20-16-30-24(5,6)26(20)22(27)31-23(2,3)4/h7-11,15,17,20H,12-14,16H2,1-6H3/t17-,20-/m0/s1
InChIKeyLOWDOEAWFUFUPF-PXNSSMCTSA-N
MW430.55 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 16733541) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID16733541
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](CCOCc1ccccc1)c1coc([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H34N2O5/c1-17(12-13-28-14-18-10-8-7-9-11-18)19-15-29-21(25-19)20-16-30-24(5,6)26(20)22(27)31-23(2,3)4/h7-11,15,17,20H,12-14,16H2,1-6H3/t17-,20-/m0/s1
InChIKeyLOWDOEAWFUFUPF-PXNSSMCTSA-N
XLogP5.43
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 11954900
tert-butyl (4S)-4-[4-[(1S,2S)-1-methoxy-2-methylbut-3-enyl]-1,3-oxazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 46944341
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate
CID 178002813
methyl 2-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 135014241
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4R)-2,2-dimethyl-4-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazolidine-3-carboxylate
CID 10427737
tert-butyl (4S)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate (CID 16733541) is tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate is C[C@@H](CCOCc1ccccc1)c1coc([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is LOWDOEAWFUFUPF-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-17(12-13-28-14-18-10-8-7-9-11-18)19-15-29-21(25-19)20-16-30-24(5,6)26(20)22(27)31-23(2,3)4/h7-11,15,17,20H,12-14,16H2,1-6H3/t17-,20-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 16733541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).