3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid

C26H28N2O7 — CID 10961846

IUPAC3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid
SMILESCCOC(=O)c1cc2cc3c(cc2n1CCC(=O)O)N(Cc1ccccc1)CC(C(=O)OCC)O3
InChIInChI=1S/C26H28N2O7/c1-3-33-25(31)21-12-18-13-22-20(14-19(18)28(21)11-10-24(29)30)27(15-17-8-6-5-7-9-17)16-23(35-22)26(32)34-4-2/h5-9,12-14,23H,3-4,10-11,15-16H2,1-2H3,(H,29,30)
InChIKeyDRYFJOPHTSVYAX-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.62
Rot. Bonds9

About 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid

3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid (PubChem CID 10961846) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid
PubChem CID10961846
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid
SMILESCCOC(=O)c1cc2cc3c(cc2n1CCC(=O)O)N(Cc1ccccc1)CC(C(=O)OCC)O3
InChIInChI=1S/C26H28N2O7/c1-3-33-25(31)21-12-18-13-22-20(14-19(18)28(21)11-10-24(29)30)27(15-17-8-6-5-7-9-17)16-23(35-22)26(32)34-4-2/h5-9,12-14,23H,3-4,10-11,15-16H2,1-2H3,(H,29,30)
InChIKeyDRYFJOPHTSVYAX-UHFFFAOYSA-N
XLogP3.62
TPSA107.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid with MolForge

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Related Compounds

ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162812263
3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid
CID 15548945
ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 70611609
4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 59367840
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 42889980
ethyl 1-(2-phenylethyl)-5-sulfamoylindole-2-carboxylate
CID 164612993
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
CID 134924965
ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate
CID 12964025
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565

Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid (CID 10961846) is 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid is CCOC(=O)c1cc2cc3c(cc2n1CCC(=O)O)N(Cc1ccccc1)CC(C(=O)OCC)O3.
What is the InChIKey of 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid?
The InChIKey is DRYFJOPHTSVYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-3-33-25(31)21-12-18-13-22-20(14-19(18)28(21)11-10-24(29)30)27(15-17-8-6-5-7-9-17)16-23(35-22)26(32)34-4-2/h5-9,12-14,23H,3-4,10-11,15-16H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid?
3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid has a molecular weight of 480.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid is sourced from PubChem (CID 10961846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).