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

C22H25FN2O4 — CID 42501369

IUPACmethyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCCOc1ccccc1CN1C[C@H](NC(=O)c2ccc(F)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C22H25FN2O4/c1-3-29-20-7-5-4-6-16(20)13-25-14-18(12-19(25)22(27)28-2)24-21(26)15-8-10-17(23)11-9-15/h4-11,18-19H,3,12-14H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyCUARNSFMFMLBOD-MOPGFXCFSA-N
MW400.45 g/mol
LogP2.77
Rot. Bonds7

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

methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 42501369) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID42501369
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Namemethyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCCOc1ccccc1CN1C[C@H](NC(=O)c2ccc(F)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C22H25FN2O4/c1-3-29-20-7-5-4-6-16(20)13-25-14-18(12-19(25)22(27)28-2)24-21(26)15-8-10-17(23)11-9-15/h4-11,18-19H,3,12-14H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyCUARNSFMFMLBOD-MOPGFXCFSA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42463304
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
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-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 118757893
methyl (2S,4R)-1-cyclooctyl-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42274992
methyl (2S,4R)-4-[[3-(4-fluorophenyl)benzoyl]amino]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 42466926
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate (CID 42501369) is methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate is CCOc1ccccc1CN1C[C@H](NC(=O)c2ccc(F)cc2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is CUARNSFMFMLBOD-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-3-29-20-7-5-4-6-16(20)13-25-14-18(12-19(25)22(27)28-2)24-21(26)15-8-10-17(23)11-9-15/h4-11,18-19H,3,12-14H2,1-2H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42501369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).