methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate

C24H30N2O5 — CID 43954454

IUPACmethyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCC(C(=O)OC)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H30N2O5/c1-5-31-24(29)21-16(2)20(17(3)26(21)15-18-9-7-6-8-10-18)22(27)25-13-11-19(12-14-25)23(28)30-4/h6-10,19H,5,11-15H2,1-4H3
InChIKeyIOXGJNAWOCYMOW-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.36
Rot. Bonds6

About methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate

methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 43954454) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
PubChem CID43954454
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Namemethyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCC(C(=O)OC)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H30N2O5/c1-5-31-24(29)21-16(2)20(17(3)26(21)15-18-9-7-6-8-10-18)22(27)25-13-11-19(12-14-25)23(28)30-4/h6-10,19H,5,11-15H2,1-4H3
InChIKeyIOXGJNAWOCYMOW-UHFFFAOYSA-N
XLogP3.36
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43954463
ethyl 1-benzyl-3,5-dimethyl-4-(3-methylpiperidine-1-carbonyl)pyrrole-2-carboxylate
CID 43954449
ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate
CID 43954474
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954555
5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
CID 82017904
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate
CID 20879074

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate (CID 43954454) is methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCC(C(=O)OC)CC2)c(C)n1Cc1ccccc1.
What is the InChIKey of methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is IOXGJNAWOCYMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-5-31-24(29)21-16(2)20(17(3)26(21)15-18-9-7-6-8-10-18)22(27)25-13-11-19(12-14-25)23(28)30-4/h6-10,19H,5,11-15H2,1-4H3.
What are the key properties of methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate?
methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 43954454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).