ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate

C20H24N2O4 — CID 7087159

IUPACethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C(=O)c2c(C)n(C)c3ccccc23)C1
InChIInChI=1S/C20H24N2O4/c1-4-26-20(25)14-8-7-11-22(12-14)19(24)18(23)17-13(2)21(3)16-10-6-5-9-15(16)17/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyHWOJBRAFOQUUCI-CQSZACIVSA-N
MW356.42 g/mol
LogP2.47
Rot. Bonds4

About ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate (PubChem CID 7087159) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
PubChem CID7087159
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C(=O)c2c(C)n(C)c3ccccc23)C1
InChIInChI=1S/C20H24N2O4/c1-4-26-20(25)14-8-7-11-22(12-14)19(24)18(23)17-13(2)21(3)16-10-6-5-9-15(16)17/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyHWOJBRAFOQUUCI-CQSZACIVSA-N
XLogP2.47
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 94117544
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521887
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl 1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylate
CID 51112478
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-[1-(2-methylpropyl)indole-3-carbonyl]piperidine-3-carboxylate
CID 55915165
ethyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-3-carboxylate
CID 84553269
ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate
CID 42785349
ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 95377022
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 81344401

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate (CID 7087159) is ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)C(=O)c2c(C)n(C)c3ccccc23)C1.
What is the InChIKey of ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The InChIKey is HWOJBRAFOQUUCI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-4-26-20(25)14-8-7-11-22(12-14)19(24)18(23)17-13(2)21(3)16-10-6-5-9-15(16)17/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 7087159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).