methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

C29H31FN2O4 — CID 42381725

IUPACmethyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1cc(C)c(OC)cc1C
InChIInChI=1S/C29H31FN2O4/c1-18-13-27(35-3)19(2)12-23(18)16-32-17-25(15-26(32)29(34)36-4)31-28(33)21-10-8-20(9-11-21)22-6-5-7-24(30)14-22/h5-14,25-26H,15-17H2,1-4H3,(H,31,33)/t25-,26+/m1/s1
InChIKeyGIHBWTHFQJQUEJ-FTJBHMTQSA-N
MW490.58 g/mol
LogP4.66
Rot. Bonds7

About methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 42381725) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID42381725
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Namemethyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1cc(C)c(OC)cc1C
InChIInChI=1S/C29H31FN2O4/c1-18-13-27(35-3)19(2)12-23(18)16-32-17-25(15-26(32)29(34)36-4)31-28(33)21-10-8-20(9-11-21)22-6-5-7-24(30)14-22/h5-14,25-26H,15-17H2,1-4H3,(H,31,33)/t25-,26+/m1/s1
InChIKeyGIHBWTHFQJQUEJ-FTJBHMTQSA-N
XLogP4.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42463304
methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxylate
CID 42275491
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
methyl (2S,4R)-4-[[3-(4-fluorophenyl)benzoyl]amino]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 42466926
methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26325960
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26330538

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate (CID 42381725) is methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1cc(C)c(OC)cc1C.
What is the InChIKey of methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is GIHBWTHFQJQUEJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-18-13-27(35-3)19(2)12-23(18)16-32-17-25(15-26(32)29(34)36-4)31-28(33)21-10-8-20(9-11-21)22-6-5-7-24(30)14-22/h5-14,25-26H,15-17H2,1-4H3,(H,31,33)/t25-,26+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42381725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).