1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C17H20N2O7 — CID 122102960

IUPAC1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1cc2c(cc1NC(=O)N1CC(C)CC(C(=O)O)C1)OCO2
InChIInChI=1S/C17H20N2O7/c1-9-3-10(15(20)21)7-19(6-9)17(23)18-12-5-14-13(25-8-26-14)4-11(12)16(22)24-2/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyDGKISEVHJPXPOJ-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.78
Rot. Bonds3

About 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102960) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102960
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1cc2c(cc1NC(=O)N1CC(C)CC(C(=O)O)C1)OCO2
InChIInChI=1S/C17H20N2O7/c1-9-3-10(15(20)21)7-19(6-9)17(23)18-12-5-14-13(25-8-26-14)4-11(12)16(22)24-2/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyDGKISEVHJPXPOJ-UHFFFAOYSA-N
XLogP1.78
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122091475
1-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102647
1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102649
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101967
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328
1-[(2-fluoro-4-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102337
1-[(2-chloro-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102219
(3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091486
1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122264
1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103164
1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102886
1-[(2,5-dimethyl-4-pyridinyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 166238376

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102960) is 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is COC(=O)c1cc2c(cc1NC(=O)N1CC(C)CC(C(=O)O)C1)OCO2.
What is the InChIKey of 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DGKISEVHJPXPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-9-3-10(15(20)21)7-19(6-9)17(23)18-12-5-14-13(25-8-26-14)4-11(12)16(22)24-2/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,21).
What are the key properties of 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 364.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).