methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate

C28H30N2O4 — CID 42366473

IUPACmethyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCCOc1ccc(CN2C[C@H](NC(=O)c3ccccc3-c3ccccc3)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C28H30N2O4/c1-3-34-23-15-13-20(14-16-23)18-30-19-22(17-26(30)28(32)33-2)29-27(31)25-12-8-7-11-24(25)21-9-5-4-6-10-21/h4-16,22,26H,3,17-19H2,1-2H3,(H,29,31)/t22-,26+/m1/s1
InChIKeySJGOPHSMBCKBNK-GJZUVCINSA-N
MW458.56 g/mol
LogP4.30
Rot. Bonds8

About methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 42366473) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID42366473
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Namemethyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCCOc1ccc(CN2C[C@H](NC(=O)c3ccccc3-c3ccccc3)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C28H30N2O4/c1-3-34-23-15-13-20(14-16-23)18-30-19-22(17-26(30)28(32)33-2)29-27(31)25-12-8-7-11-24(25)21-9-5-4-6-10-21/h4-16,22,26H,3,17-19H2,1-2H3,(H,29,31)/t22-,26+/m1/s1
InChIKeySJGOPHSMBCKBNK-GJZUVCINSA-N
XLogP4.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962
methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 45169679
methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26331398
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300
methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26325960
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
N-(1-benzylpyrrolidin-3-yl)-2-phenylbenzamide
CID 46546920
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 118757893
N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide
CID 71687120
(2S,4S)-N-ethyl-4-[(2-phenylbenzoyl)amino]-1-prop-2-enylpyrrolidine-2-carboxamide
CID 72890005
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 71687130

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate (CID 42366473) is methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate is CCOc1ccc(CN2C[C@H](NC(=O)c3ccccc3-c3ccccc3)C[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is SJGOPHSMBCKBNK-GJZUVCINSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-3-34-23-15-13-20(14-16-23)18-30-19-22(17-26(30)28(32)33-2)29-27(31)25-12-8-7-11-24(25)21-9-5-4-6-10-21/h4-16,22,26H,3,17-19H2,1-2H3,(H,29,31)/t22-,26+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42366473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).