2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate

C27H29NO7 — CID 123156327

IUPAC2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)c1ccc2c(c1)OCc1cc(C(=O)COC(=O)C3CCCN3C(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C27H29NO7/c1-16(29)17-7-10-21-20-9-8-18(12-19(20)14-33-24(21)13-17)23(30)15-34-25(31)22-6-5-11-28(22)26(32)35-27(2,3)4/h7-10,12-13,22H,5-6,11,14-15H2,1-4H3
InChIKeyBVAKLFVDFMCIDT-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.57
Rot. Bonds5

About 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate

2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate (PubChem CID 123156327) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
PubChem CID123156327
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)c1ccc2c(c1)OCc1cc(C(=O)COC(=O)C3CCCN3C(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C27H29NO7/c1-16(29)17-7-10-21-20-9-8-18(12-19(20)14-33-24(21)13-17)23(30)15-34-25(31)22-6-5-11-28(22)26(32)35-27(2,3)4/h7-10,12-13,22H,5-6,11,14-15H2,1-4H3
InChIKeyBVAKLFVDFMCIDT-UHFFFAOYSA-N
XLogP4.57
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate (CID 123156327) is 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate is CC(=O)c1ccc2c(c1)OCc1cc(C(=O)COC(=O)C3CCCN3C(=O)OC(C)(C)C)ccc1-2.
What is the InChIKey of 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is BVAKLFVDFMCIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7/c1-16(29)17-7-10-21-20-9-8-18(12-19(20)14-33-24(21)13-17)23(30)15-34-25(31)22-6-5-11-28(22)26(32)35-27(2,3)4/h7-10,12-13,22H,5-6,11,14-15H2,1-4H3.
What are the key properties of 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 479.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123156327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).