methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

C20H24ClN3O4 — CID 133126001

IUPACmethyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)N(C)Cc2ccon2)[C@@H](c2ccccc2Cl)N1C
InChIInChI=1S/C20H24ClN3O4/c1-20(19(26)27-4)11-15(18(25)23(2)12-13-9-10-28-22-13)17(24(20)3)14-7-5-6-8-16(14)21/h5-10,15,17H,11-12H2,1-4H3/t15-,17-,20-/m1/s1
InChIKeyANILSPVQSMXZFN-WRWLIDTKSA-N
MW405.88 g/mol
LogP2.91
Rot. Bonds5

About methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 133126001) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
PubChem CID133126001
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Namemethyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)N(C)Cc2ccon2)[C@@H](c2ccccc2Cl)N1C
InChIInChI=1S/C20H24ClN3O4/c1-20(19(26)27-4)11-15(18(25)23(2)12-13-9-10-28-22-13)17(24(20)3)14-7-5-6-8-16(14)21/h5-10,15,17H,11-12H2,1-4H3/t15-,17-,20-/m1/s1
InChIKeyANILSPVQSMXZFN-WRWLIDTKSA-N
XLogP2.91
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate (CID 133126001) is methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@]1(C)C[C@@H](C(=O)N(C)Cc2ccon2)[C@@H](c2ccccc2Cl)N1C.
What is the InChIKey of methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is ANILSPVQSMXZFN-WRWLIDTKSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-20(19(26)27-4)11-15(18(25)23(2)12-13-9-10-28-22-13)17(24(20)3)14-7-5-6-8-16(14)21/h5-10,15,17H,11-12H2,1-4H3/t15-,17-,20-/m1/s1.
What are the key properties of methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate?
methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 405.88 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 133126001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).