[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

C31H32N2O8 — CID 124579610

IUPAC[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)CC3=O)cc2)cc1
InChIInChI=1S/C31H32N2O8/c1-20(2)18-39-30(36)21-4-6-23(7-5-21)32-28(34)19-40-31(37)22-16-29(35)33(17-22)24-8-10-26(11-9-24)41-27-14-12-25(38-3)13-15-27/h4-15,20,22H,16-19H2,1-3H3,(H,32,34)/t22-/m1/s1
InChIKeyVPQMVWBSECTAPD-JOCHJYFZSA-N
MW560.60 g/mol
LogP4.84
Rot. Bonds11

About [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579610) has the molecular formula C31H32N2O8 and a molecular weight of 560.60 g/mol. Its IUPAC name is [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID124579610
Molecular FormulaC31H32N2O8
Molecular Weight560.60 g/mol
Exact Mass560.22
IUPAC Name[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)CC3=O)cc2)cc1
InChIInChI=1S/C31H32N2O8/c1-20(2)18-39-30(36)21-4-6-23(7-5-21)32-28(34)19-40-31(37)22-16-29(35)33(17-22)24-8-10-26(11-9-24)41-27-14-12-25(38-3)13-15-27/h4-15,20,22H,16-19H2,1-3H3,(H,32,34)/t22-/m1/s1
InChIKeyVPQMVWBSECTAPD-JOCHJYFZSA-N
XLogP4.84
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3152277
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580233
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084181
(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124578850
[2-(4-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124579689
[2-(4-ethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 1079931
[2-(4-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126155499
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263847
[2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126140672
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498076

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 124579610) is [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)CC3=O)cc2)cc1.
What is the InChIKey of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VPQMVWBSECTAPD-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H32N2O8/c1-20(2)18-39-30(36)21-4-6-23(7-5-21)32-28(34)19-40-31(37)22-16-29(35)33(17-22)24-8-10-26(11-9-24)41-27-14-12-25(38-3)13-15-27/h4-15,20,22H,16-19H2,1-3H3,(H,32,34)/t22-/m1/s1.
What are the key properties of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 560.60 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).