1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C16H19ClN2O5 — CID 122101967

IUPAC1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cc3c(cc2Cl)OCCO3)C1
InChIInChI=1S/C16H19ClN2O5/c1-9-4-10(15(20)21)8-19(7-9)16(22)18-12-6-14-13(5-11(12)17)23-2-3-24-14/h5-6,9-10H,2-4,7-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyIURBBYXCVKTAIL-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.69
Rot. Bonds2

About 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122101967) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122101967
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cc3c(cc2Cl)OCCO3)C1
InChIInChI=1S/C16H19ClN2O5/c1-9-4-10(15(20)21)8-19(7-9)16(22)18-12-6-14-13(5-11(12)17)23-2-3-24-14/h5-6,9-10H,2-4,7-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyIURBBYXCVKTAIL-UHFFFAOYSA-N
XLogP2.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chloro-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102219
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102960
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122275
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine-4-carboxamide
CID 47201238
1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102349
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102649
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-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102647
5-methyl-1-[(2-methyl-5-morpholin-4-ylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122103044

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122101967) is 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2cc3c(cc2Cl)OCCO3)C1.
What is the InChIKey of 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IURBBYXCVKTAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-9-4-10(15(20)21)8-19(7-9)16(22)18-12-6-14-13(5-11(12)17)23-2-3-24-14/h5-6,9-10H,2-4,7-8H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122101967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).