3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid

C20H21NO6 — CID 168648856

IUPAC3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)ccc2C)C=CC=C1
InChIInChI=1S/C20H21NO6/c1-13-7-8-14(9-10-17(22)23)12-16(13)21-11-5-4-6-15(19(24)26-2)18(21)20(25)27-3/h4-8,11-12H,9-10H2,1-3H3,(H,22,23)
InChIKeyGEKXIUSXPKGFMX-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.50
Rot. Bonds6

About 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid

3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid (PubChem CID 168648856) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid
PubChem CID168648856
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)ccc2C)C=CC=C1
InChIInChI=1S/C20H21NO6/c1-13-7-8-14(9-10-17(22)23)12-16(13)21-11-5-4-6-15(19(24)26-2)18(21)20(25)27-3/h4-8,11-12H,9-10H2,1-3H3,(H,22,23)
InChIKeyGEKXIUSXPKGFMX-UHFFFAOYSA-N
XLogP2.50
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
CID 168648913
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646922
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
CID 168650334

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid (CID 168648856) is 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)ccc2C)C=CC=C1.
What is the InChIKey of 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid?
The InChIKey is GEKXIUSXPKGFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-13-7-8-14(9-10-17(22)23)12-16(13)21-11-5-4-6-15(19(24)26-2)18(21)20(25)27-3/h4-8,11-12H,9-10H2,1-3H3,(H,22,23).
What are the key properties of 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid?
3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 168648856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).