benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate

C22H30N2O4 — CID 102078992

IUPACbenzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate
SMILESCC(C)(C1=N[C@@H](CC(=O)OCc2ccccc2)CO1)C1=N[C@@H](C(C)(C)C)CO1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)17-14-28-20(24-17)22(4,5)19-23-16(13-27-19)11-18(25)26-12-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m0/s1
InChIKeyQWBRJDIIUMRCDM-DLBZAZTESA-N
MW386.49 g/mol
LogP3.79
Rot. Bonds6

About benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate

benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate (PubChem CID 102078992) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate
PubChem CID102078992
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namebenzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate
SMILESCC(C)(C1=N[C@@H](CC(=O)OCc2ccccc2)CO1)C1=N[C@@H](C(C)(C)C)CO1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)17-14-28-20(24-17)22(4,5)19-23-16(13-27-19)11-18(25)26-12-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m0/s1
InChIKeyQWBRJDIIUMRCDM-DLBZAZTESA-N
XLogP3.79
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate?
The IUPAC name of benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate (CID 102078992) is benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate?
The canonical SMILES for benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate is CC(C)(C1=N[C@@H](CC(=O)OCc2ccccc2)CO1)C1=N[C@@H](C(C)(C)C)CO1.
What is the InChIKey of benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate?
The InChIKey is QWBRJDIIUMRCDM-DLBZAZTESA-N. The full InChI is InChI=1S/C22H30N2O4/c1-21(2,3)17-14-28-20(24-17)22(4,5)19-23-16(13-27-19)11-18(25)26-12-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m0/s1.
What are the key properties of benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate?
benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate has a molecular weight of 386.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 102078992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).