ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate

C24H30FN3O6 — CID 56615779

IUPACethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate
SMILESCCOC(=O)c1cc2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cn3c1=O)OC[C@@H]2C
InChIInChI=1S/C24H30FN3O6/c1-6-32-22(30)16-9-15-13(2)12-33-20-18(15)28(21(16)29)11-17(25)19(20)27-8-7-14(10-27)26-23(31)34-24(3,4)5/h9,11,13-14H,6-8,10,12H2,1-5H3,(H,26,31)/t13-,14?/m0/s1
InChIKeyQOIGKGAGMKVQME-LSLKUGRBSA-N
MW475.52 g/mol
LogP3.21
Rot. Bonds4

About ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate

ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate (PubChem CID 56615779) has the molecular formula C24H30FN3O6 and a molecular weight of 475.52 g/mol. Its IUPAC name is ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate
PubChem CID56615779
Molecular FormulaC24H30FN3O6
Molecular Weight475.52 g/mol
Exact Mass475.21
IUPAC Nameethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate
SMILESCCOC(=O)c1cc2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cn3c1=O)OC[C@@H]2C
InChIInChI=1S/C24H30FN3O6/c1-6-32-22(30)16-9-15-13(2)12-33-20-18(15)28(21(16)29)11-17(25)19(20)27-8-7-14(10-27)26-23(31)34-24(3,4)5/h9,11,13-14H,6-8,10,12H2,1-5H3,(H,26,31)/t13-,14?/m0/s1
InChIKeyQOIGKGAGMKVQME-LSLKUGRBSA-N
XLogP3.21
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate?
The IUPAC name of ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate (CID 56615779) is ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate.
What is the SMILES notation for ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate?
The canonical SMILES for ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate is CCOC(=O)c1cc2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cn3c1=O)OC[C@@H]2C.
What is the InChIKey of ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate?
The InChIKey is QOIGKGAGMKVQME-LSLKUGRBSA-N. The full InChI is InChI=1S/C24H30FN3O6/c1-6-32-22(30)16-9-15-13(2)12-33-20-18(15)28(21(16)29)11-17(25)19(20)27-8-7-14(10-27)26-23(31)34-24(3,4)5/h9,11,13-14H,6-8,10,12H2,1-5H3,(H,26,31)/t13-,14?/m0/s1.
What are the key properties of ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate?
ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R)-3-fluoro-8-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-carboxylate is sourced from PubChem (CID 56615779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).