3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid

C21H23NO8 — CID 168648913

IUPAC3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)c(OC)c(OC)c2)C=CC=C1
InChIInChI=1S/C21H23NO8/c1-27-16-12-14(11-13(19(16)28-2)8-9-17(23)24)22-10-6-5-7-15(20(25)29-3)18(22)21(26)30-4/h5-7,10-12H,8-9H2,1-4H3,(H,23,24)
InChIKeyHFVWIHHXYKUMMD-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.21
Rot. Bonds8

About 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid

3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid (PubChem CID 168648913) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
PubChem CID168648913
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)c(OC)c(OC)c2)C=CC=C1
InChIInChI=1S/C21H23NO8/c1-27-16-12-14(11-13(19(16)28-2)8-9-17(23)24)22-10-6-5-7-15(20(25)29-3)18(22)21(26)30-4/h5-7,10-12H,8-9H2,1-4H3,(H,23,24)
InChIKeyHFVWIHHXYKUMMD-UHFFFAOYSA-N
XLogP2.21
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650567
3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid
CID 168648856
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649844
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
CID 168644058
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649308
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid (CID 168648913) is 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)c(OC)c(OC)c2)C=CC=C1.
What is the InChIKey of 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
The InChIKey is HFVWIHHXYKUMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-27-16-12-14(11-13(19(16)28-2)8-9-17(23)24)22-10-6-5-7-15(20(25)29-3)18(22)21(26)30-4/h5-7,10-12H,8-9H2,1-4H3,(H,23,24).
What are the key properties of 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid has a molecular weight of 417.41 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 168648913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).