2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate

C24H29ClN2O6 — CID 68995602

IUPAC2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC2CCN(C(=O)OCC(C)C)CC2)cn1CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H29ClN2O6/c1-16(2)15-32-24(30)26-9-7-19(8-10-26)33-20-12-21(23(29)31-3)27(13-20)14-22(28)17-5-4-6-18(25)11-17/h4-6,11-13,16,19H,7-10,14-15H2,1-3H3
InChIKeyGIGQCOKPJPUQFC-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.45
Rot. Bonds8

About 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate

2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate (PubChem CID 68995602) has the molecular formula C24H29ClN2O6 and a molecular weight of 476.96 g/mol. Its IUPAC name is 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate
PubChem CID68995602
Molecular FormulaC24H29ClN2O6
Molecular Weight476.96 g/mol
Exact Mass476.17
IUPAC Name2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC2CCN(C(=O)OCC(C)C)CC2)cn1CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H29ClN2O6/c1-16(2)15-32-24(30)26-9-7-19(8-10-26)33-20-12-21(23(29)31-3)27(13-20)14-22(28)17-5-4-6-18(25)11-17/h4-6,11-13,16,19H,7-10,14-15H2,1-3H3
InChIKeyGIGQCOKPJPUQFC-UHFFFAOYSA-N
XLogP4.45
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-((6-(2-(2-(3-Chlorophenyl)-5-methyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)-tetrahydrofuran-2-carboxylic acid
CID 11351238
1-((6-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)cyclobutanecarboxylic acid
CID 44419786
2-((6-(2-(2-(4-Chlorophenyl)-5-methyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)-tetrahydrofuran-2-carboxylic acid
CID 44419814
2-[3-(3-chlorophenyl)-1-oxo-7-(3-piperidin-1-ylpropoxy)pyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467347
N-tert-butyl-2-[3-(3-chlorophenyl)-1-oxo-7-(3-piperidin-1-ylpropoxy)pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 44467348
2-[3-(3-chlorophenyl)-1-oxo-7-(3-piperidin-1-ylpropoxy)pyrrolo[1,2-a]pyrazin-2-yl]-N-(cyclopropylmethyl)acetamide
CID 44467349
2-[3-(3-chlorophenyl)-7-[(1-methylpiperidin-3-yl)methoxy]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467634
2-[3-(3-chlorophenyl)-7-[2-(1-methylpiperidin-2-yl)ethoxy]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467774
2-[3-(3-chlorophenyl)-7-(1-methylpiperidin-4-yl)oxy-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467914
2-[3-(3-chlorophenyl)-1-oxo-7-piperidin-4-yloxypyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467981
2-[3-(3-chlorophenyl)-7-(1-cyclopentylpiperidin-4-yl)oxy-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467982
2-[3-(3-chlorophenyl)-1-oxo-7-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44468052

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate (CID 68995602) is 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate is COC(=O)c1cc(OC2CCN(C(=O)OCC(C)C)CC2)cn1CC(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate?
The InChIKey is GIGQCOKPJPUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6/c1-16(2)15-32-24(30)26-9-7-19(8-10-26)33-20-12-21(23(29)31-3)27(13-20)14-22(28)17-5-4-6-18(25)11-17/h4-6,11-13,16,19H,7-10,14-15H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate?
2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68995602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).