benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate

C31H28N2O4 — CID 166447309

IUPACbenzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate
SMILESCC(CC(=O)OCc1ccccc1)(C1=NC2c3ccccc3C[C@H]2O1)C1=NC2c3ccccc3C[C@H]2O1
InChIInChI=1S/C31H28N2O4/c1-31(17-26(34)35-18-19-9-3-2-4-10-19,29-32-27-22-13-7-5-11-20(22)15-24(27)36-29)30-33-28-23-14-8-6-12-21(23)16-25(28)37-30/h2-14,24-25,27-28H,15-18H2,1H3/t24-,25-,27?,28?,31?/m1/s1
InChIKeyOCXDWNUEDSMYOR-SSAJNQJTSA-N
MW492.58 g/mol
LogP5.32
Rot. Bonds6

About benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate

benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate (PubChem CID 166447309) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate.

Molecular Properties

Compound Namebenzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate
PubChem CID166447309
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Namebenzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate
SMILESCC(CC(=O)OCc1ccccc1)(C1=NC2c3ccccc3C[C@H]2O1)C1=NC2c3ccccc3C[C@H]2O1
InChIInChI=1S/C31H28N2O4/c1-31(17-26(34)35-18-19-9-3-2-4-10-19,29-32-27-22-13-7-5-11-20(22)15-24(27)36-29)30-33-28-23-14-8-6-12-21(23)16-25(28)37-30/h2-14,24-25,27-28H,15-18H2,1H3/t24-,25-,27?,28?,31?/m1/s1
InChIKeyOCXDWNUEDSMYOR-SSAJNQJTSA-N
XLogP5.32
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate?
The IUPAC name of benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate (CID 166447309) is benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate.
What is the SMILES notation for benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate?
The canonical SMILES for benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate is CC(CC(=O)OCc1ccccc1)(C1=NC2c3ccccc3C[C@H]2O1)C1=NC2c3ccccc3C[C@H]2O1.
What is the InChIKey of benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate?
The InChIKey is OCXDWNUEDSMYOR-SSAJNQJTSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-31(17-26(34)35-18-19-9-3-2-4-10-19,29-32-27-22-13-7-5-11-20(22)15-24(27)36-29)30-33-28-23-14-8-6-12-21(23)16-25(28)37-30/h2-14,24-25,27-28H,15-18H2,1H3/t24-,25-,27?,28?,31?/m1/s1.
What are the key properties of benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate?
benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate has a molecular weight of 492.58 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate is sourced from PubChem (CID 166447309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).