methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate

C22H25FN2O4 — CID 25454006

IUPACmethyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C22H25FN2O4/c1-25-18(22(27)29-3)12-16(20(25)15-9-5-6-10-17(15)23)21(26)24-13-14-8-4-7-11-19(14)28-2/h4-11,16,18,20H,12-13H2,1-3H3,(H,24,26)/t16-,18-,20-/m0/s1
InChIKeyHWYUKHHODMOFNU-QRFRQXIXSA-N
MW400.45 g/mol
LogP2.69
Rot. Bonds6

About methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate (PubChem CID 25454006) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
PubChem CID25454006
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Namemethyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C22H25FN2O4/c1-25-18(22(27)29-3)12-16(20(25)15-9-5-6-10-17(15)23)21(26)24-13-14-8-4-7-11-19(14)28-2/h4-11,16,18,20H,12-13H2,1-3H3,(H,24,26)/t16-,18-,20-/m0/s1
InChIKeyHWYUKHHODMOFNU-QRFRQXIXSA-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

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Related Compounds

methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 25375376
methyl (2R,4R,5S)-4-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 133116264
methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
CID 25289201
1-N-(2,4-difluorophenyl)-2-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136506
methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
CID 46211710
2-N-(2-methoxyethyl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132921
trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945107
2-(2-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 7697455
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106
1-N-(4-acetamidophenyl)-2-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136494
(3R,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93151892

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate (CID 25454006) is methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)[C@H](c2ccccc2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is HWYUKHHODMOFNU-QRFRQXIXSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-25-18(22(27)29-3)12-16(20(25)15-9-5-6-10-17(15)23)21(26)24-13-14-8-4-7-11-19(14)28-2/h4-11,16,18,20H,12-13H2,1-3H3,(H,24,26)/t16-,18-,20-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-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,4S,5R)-5-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25454006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).