methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate

C17H23ClN2O4 — CID 26394828

IUPACmethyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCCO)[C@H](c2ccc(Cl)cc2)N1C
InChIInChI=1S/C17H23ClN2O4/c1-17(16(23)24-3)10-13(15(22)19-8-9-21)14(20(17)2)11-4-6-12(18)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,22)/t13-,14-,17-/m0/s1
InChIKeyMGXNQBMOYRFWJL-ZQIUZPCESA-N
MW354.83 g/mol
LogP1.37
Rot. Bonds5

About methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate (PubChem CID 26394828) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
PubChem CID26394828
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Namemethyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCCO)[C@H](c2ccc(Cl)cc2)N1C
InChIInChI=1S/C17H23ClN2O4/c1-17(16(23)24-3)10-13(15(22)19-8-9-21)14(20(17)2)11-4-6-12(18)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,22)/t13-,14-,17-/m0/s1
InChIKeyMGXNQBMOYRFWJL-ZQIUZPCESA-N
XLogP1.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate (CID 26394828) is methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C(=O)NCCO)[C@H](c2ccc(Cl)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
The InChIKey is MGXNQBMOYRFWJL-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-17(16(23)24-3)10-13(15(22)19-8-9-21)14(20(17)2)11-4-6-12(18)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,22)/t13-,14-,17-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 26394828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).