methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate

C26H31N3O4 — CID 59764913

IUPACmethyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(=O)N2CCC(N3CCC(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C26H31N3O4/c1-33-26(32)22-9-7-21(8-10-22)25(31)27-17-24(30)29-16-13-23(18-29)28-14-11-20(12-15-28)19-5-3-2-4-6-19/h2-10,20,23H,11-18H2,1H3,(H,27,31)
InChIKeyNETAVLIYHMTVHN-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.68
Rot. Bonds6

About methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate

methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate (PubChem CID 59764913) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate
PubChem CID59764913
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namemethyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(=O)N2CCC(N3CCC(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C26H31N3O4/c1-33-26(32)22-9-7-21(8-10-22)25(31)27-17-24(30)29-16-13-23(18-29)28-14-11-20(12-15-28)19-5-3-2-4-6-19/h2-10,20,23H,11-18H2,1H3,(H,27,31)
InChIKeyNETAVLIYHMTVHN-UHFFFAOYSA-N
XLogP2.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]benzamide
CID 69029208
N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 59764809
2,4-dichloro-N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]benzamide
CID 59764745
6-chloro-N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 59764888
N-[2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 95301942
N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 59764794
3,4-dichloro-N-[2-[(3R)-3-[4-(2-hydroxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 69228795
3,4-dichloro-N-[2-[3-[4-(4-cyanophenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59764905
methyl 1-(2-benzamidoacetyl)pyrrolidine-3-carboxylate
CID 84579845
N-phenyl-3-(4-phenylpiperidin-1-yl)pyrrolidine-1-carboxamide
CID 59764610
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157
N-[2-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 110743431

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate (CID 59764913) is methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC(=O)N2CCC(N3CCC(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate?
The InChIKey is NETAVLIYHMTVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-33-26(32)22-9-7-21(8-10-22)25(31)27-17-24(30)29-16-13-23(18-29)28-14-11-20(12-15-28)19-5-3-2-4-6-19/h2-10,20,23H,11-18H2,1H3,(H,27,31).
What are the key properties of methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate?
methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate has a molecular weight of 449.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate is sourced from PubChem (CID 59764913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).