(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

C24H30N2O6 — CID 93153767

IUPAC(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=O)c2ccc(OC)cc2)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C24H30N2O6/c1-29-12-11-25-23(27)21-15-26(24(28)16-5-7-17(30-2)8-6-16)14-20(21)19-13-18(31-3)9-10-22(19)32-4/h5-10,13,20-21H,11-12,14-15H2,1-4H3,(H,25,27)/t20-,21+/m1/s1
InChIKeyVRGKJOKISZAHAU-RTWAWAEBSA-N
MW442.51 g/mol
LogP2.33
Rot. Bonds9

About (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 93153767) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
PubChem CID93153767
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=O)c2ccc(OC)cc2)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C24H30N2O6/c1-29-12-11-25-23(27)21-15-26(24(28)16-5-7-17(30-2)8-6-16)14-20(21)19-13-18(31-3)9-10-22(19)32-4/h5-10,13,20-21H,11-12,14-15H2,1-4H3,(H,25,27)/t20-,21+/m1/s1
InChIKeyVRGKJOKISZAHAU-RTWAWAEBSA-N
XLogP2.33
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150626
4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680777
(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154069
(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150796
4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42830384
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
1-(1,3-benzodioxole-5-carbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 46144728
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154282
1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680739
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (CID 93153767) is (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is COCCNC(=O)[C@H]1CN(C(=O)c2ccc(OC)cc2)C[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is VRGKJOKISZAHAU-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-29-12-11-25-23(27)21-15-26(24(28)16-5-7-17(30-2)8-6-16)14-20(21)19-13-18(31-3)9-10-22(19)32-4/h5-10,13,20-21H,11-12,14-15H2,1-4H3,(H,25,27)/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93153767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).