1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid

C16H18N2O7 — CID 122091475

IUPAC1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCOC(=O)c1cc2c(cc1NC(=O)N1CCC(C(=O)O)CC1)OCO2
InChIInChI=1S/C16H18N2O7/c1-23-15(21)10-6-12-13(25-8-24-12)7-11(10)17-16(22)18-4-2-9(3-5-18)14(19)20/h6-7,9H,2-5,8H2,1H3,(H,17,22)(H,19,20)
InChIKeyAVOJTXHCXBWCCE-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.53
Rot. Bonds3

About 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid

1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122091475) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID122091475
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCOC(=O)c1cc2c(cc1NC(=O)N1CCC(C(=O)O)CC1)OCO2
InChIInChI=1S/C16H18N2O7/c1-23-15(21)10-6-12-13(25-8-24-12)7-11(10)17-16(22)18-4-2-9(3-5-18)14(19)20/h6-7,9H,2-5,8H2,1H3,(H,17,22)(H,19,20)
InChIKeyAVOJTXHCXBWCCE-UHFFFAOYSA-N
XLogP1.53
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102960
1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122091208
(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
methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate
CID 20882818
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102647
methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate
CID 146379943
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
N-(1,3-benzodioxol-5-yl)-4-methoxypiperidine-1-carboxamide
CID 47136087
1-[(2-methoxy-4-phenoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122087465
methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate
CID 103543283

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid (CID 122091475) is 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid is COC(=O)c1cc2c(cc1NC(=O)N1CCC(C(=O)O)CC1)OCO2.
What is the InChIKey of 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is AVOJTXHCXBWCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-23-15(21)10-6-12-13(25-8-24-12)7-11(10)17-16(22)18-4-2-9(3-5-18)14(19)20/h6-7,9H,2-5,8H2,1H3,(H,17,22)(H,19,20).
What are the key properties of 1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid?
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 350.33 g/mol, XLogP of 1.53, 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 122091475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).