ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C21H29NO5 — CID 23723860

IUPACethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCC(=O)OC)C1
InChIInChI=1S/C21H29NO5/c1-4-27-20(25)21(14-17-9-6-5-8-16(17)2)12-7-13-22(15-21)18(23)10-11-19(24)26-3/h5-6,8-9H,4,7,10-15H2,1-3H3
InChIKeyIPPFMAQPFLSQBQ-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.66
Rot. Bonds7

About ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 23723860) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID23723860
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nameethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCC(=O)OC)C1
InChIInChI=1S/C21H29NO5/c1-4-27-20(25)21(14-17-9-6-5-8-16(17)2)12-7-13-22(15-21)18(23)10-11-19(24)26-3/h5-6,8-9H,4,7,10-15H2,1-3H3
InChIKeyIPPFMAQPFLSQBQ-UHFFFAOYSA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 23723860) is ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCC(=O)OC)C1.
What is the InChIKey of ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is IPPFMAQPFLSQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-4-27-20(25)21(14-17-9-6-5-8-16(17)2)12-7-13-22(15-21)18(23)10-11-19(24)26-3/h5-6,8-9H,4,7,10-15H2,1-3H3.
What are the key properties of ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 23723860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).