methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate

C19H27ClN2O4 — CID 42464034

IUPACmethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NC(C)(C)CO)[C@H](c2ccccc2Cl)N1C
InChIInChI=1S/C19H27ClN2O4/c1-18(2,11-23)21-16(24)13-10-19(3,17(25)26-5)22(4)15(13)12-8-6-7-9-14(12)20/h6-9,13,15,23H,10-11H2,1-5H3,(H,21,24)/t13-,15-,19-/m0/s1
InChIKeyNPFYBWKERZVIIV-RFUYNDQBSA-N
MW382.89 g/mol
LogP2.15
Rot. Bonds5

About methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate (PubChem CID 42464034) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
PubChem CID42464034
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Namemethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NC(C)(C)CO)[C@H](c2ccccc2Cl)N1C
InChIInChI=1S/C19H27ClN2O4/c1-18(2,11-23)21-16(24)13-10-19(3,17(25)26-5)22(4)15(13)12-8-6-7-9-14(12)20/h6-9,13,15,23H,10-11H2,1-5H3,(H,21,24)/t13-,15-,19-/m0/s1
InChIKeyNPFYBWKERZVIIV-RFUYNDQBSA-N
XLogP2.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.15
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-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate (CID 42464034) is methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C(=O)NC(C)(C)CO)[C@H](c2ccccc2Cl)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate?
The InChIKey is NPFYBWKERZVIIV-RFUYNDQBSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-18(2,11-23)21-16(24)13-10-19(3,17(25)26-5)22(4)15(13)12-8-6-7-9-14(12)20/h6-9,13,15,23H,10-11H2,1-5H3,(H,21,24)/t13-,15-,19-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 2.15, 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-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42464034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).