methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate

C22H25FN2O4 — CID 118754735

IUPACmethyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(F)cc2)CN1Cc1ccc(OC)c(C)c1
InChIInChI=1S/C22H25FN2O4/c1-14-10-15(4-9-20(14)28-2)12-25-13-18(11-19(25)22(27)29-3)24-21(26)16-5-7-17(23)8-6-16/h4-10,18-19H,11-13H2,1-3H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyRWRGVMFJWKVZKI-MOPGFXCFSA-N
MW400.45 g/mol
LogP2.69
Rot. Bonds6

About methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 118754735) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID118754735
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Namemethyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(F)cc2)CN1Cc1ccc(OC)c(C)c1
InChIInChI=1S/C22H25FN2O4/c1-14-10-15(4-9-20(14)28-2)12-25-13-18(11-19(25)22(27)29-3)24-21(26)16-5-7-17(23)8-6-16/h4-10,18-19H,11-13H2,1-3H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyRWRGVMFJWKVZKI-MOPGFXCFSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-4-[[3-(4-fluorophenyl)benzoyl]amino]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 42466926
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-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42381725
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266
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-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42463304
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 118757893
methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42452004
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-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate (CID 118754735) is methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(F)cc2)CN1Cc1ccc(OC)c(C)c1.
What is the InChIKey of methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is RWRGVMFJWKVZKI-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-14-10-15(4-9-20(14)28-2)12-25-13-18(11-19(25)22(27)29-3)24-21(26)16-5-7-17(23)8-6-16/h4-10,18-19H,11-13H2,1-3H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.69, 6 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-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118754735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).