1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid

C16H20N2O3 — CID 115867016

IUPAC1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)CNC3)C1
InChIInChI=1S/C16H20N2O3/c1-16(15(20)21)5-2-6-18(10-16)14(19)11-3-4-12-8-17-9-13(12)7-11/h3-4,7,17H,2,5-6,8-10H2,1H3,(H,20,21)
InChIKeyXRYKGIAFBKWFQP-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.62
Rot. Bonds2

About 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid

1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 115867016) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID115867016
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)CNC3)C1
InChIInChI=1S/C16H20N2O3/c1-16(15(20)21)5-2-6-18(10-16)14(19)11-3-4-12-8-17-9-13(12)7-11/h3-4,7,17H,2,5-6,8-10H2,1H3,(H,20,21)
InChIKeyXRYKGIAFBKWFQP-UHFFFAOYSA-N
XLogP1.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107813100
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748
1-[4-(dimethylamino)benzoyl]-3-methylpiperidine-3-carboxylic acid
CID 63133492
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
3-methyl-1-(3,4,5-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 63187130
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
1-(6-chloropyridine-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63134102
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
1-(5-bromothiophene-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 55165489
3-methyl-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 63134382

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid (CID 115867016) is 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)CNC3)C1.
What is the InChIKey of 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is XRYKGIAFBKWFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(15(20)21)5-2-6-18(10-16)14(19)11-3-4-12-8-17-9-13(12)7-11/h3-4,7,17H,2,5-6,8-10H2,1H3,(H,20,21).
What are the key properties of 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid?
1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 115867016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).