methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate

C25H30N2O5 — CID 45488713

IUPACmethyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1C/C(C)=C/c1ccccc1
InChIInChI=1S/C25H30N2O5/c1-17(12-18-8-6-5-7-9-18)15-27-16-19(13-22(27)25(29)32-4)26-24(28)21-11-10-20(30-2)14-23(21)31-3/h5-12,14,19,22H,13,15-16H2,1-4H3,(H,26,28)/b17-12+/t19-,22+/m1/s1
InChIKeyFIIDTXDIZUQAPL-IIXJCWKDSA-N
MW438.52 g/mol
LogP3.15
Rot. Bonds8

About methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate (PubChem CID 45488713) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
PubChem CID45488713
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1C/C(C)=C/c1ccccc1
InChIInChI=1S/C25H30N2O5/c1-17(12-18-8-6-5-7-9-18)15-27-16-19(13-22(27)25(29)32-4)26-24(28)21-11-10-20(30-2)14-23(21)31-3/h5-12,14,19,22H,13,15-16H2,1-4H3,(H,26,28)/b17-12+/t19-,22+/m1/s1
InChIKeyFIIDTXDIZUQAPL-IIXJCWKDSA-N
XLogP3.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298
N-cyclopropyl-2,4-dimethoxybenzamide
CID 4576292
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 45197094
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300
N-(4,4-difluorocyclohexyl)-2,4-dimethoxybenzamide
CID 119104693
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4S)-1-cyclooctyl-4-[(2-methoxybenzoyl)amino]pyrrolidine-2-carboxylate
CID 126465358
N-cyclopropyl-4-methoxy-2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]oxybenzamide
CID 42564920
2-(2-aminoethoxy)-N-(1-benzylpyrrolidin-3-yl)-4-methoxybenzamide
CID 118784879
N-[(1S,4S,5S)-2-(2,4-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzamide
CID 53184800
N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,4-dimethoxybenzamide
CID 7548967

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate (CID 45488713) is methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1C/C(C)=C/c1ccccc1.
What is the InChIKey of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate?
The InChIKey is FIIDTXDIZUQAPL-IIXJCWKDSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-17(12-18-8-6-5-7-9-18)15-27-16-19(13-22(27)25(29)32-4)26-24(28)21-11-10-20(30-2)14-23(21)31-3/h5-12,14,19,22H,13,15-16H2,1-4H3,(H,26,28)/b17-12+/t19-,22+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 45488713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).