methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate

C22H20ClN3O5 — CID 132543773

IUPACmethyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H](c2onc(C)c2[N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C22H20ClN3O5/c1-12-20(26(28)29)21(31-25-12)17-16(13-6-4-3-5-7-13)19(22(27)30-2)24-18(17)14-8-10-15(23)11-9-14/h3-11,16-19,24H,1-2H3/t16-,17-,18+,19+/m0/s1
InChIKeyXJBHUMTXFQOCRX-INDMIFKZSA-N
MW441.87 g/mol
LogP4.30
Rot. Bonds5

About methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate

methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate (PubChem CID 132543773) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
PubChem CID132543773
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Namemethyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H](c2onc(C)c2[N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C22H20ClN3O5/c1-12-20(26(28)29)21(31-25-12)17-16(13-6-4-3-5-7-13)19(22(27)30-2)24-18(17)14-8-10-15(23)11-9-14/h3-11,16-19,24H,1-2H3/t16-,17-,18+,19+/m0/s1
InChIKeyXJBHUMTXFQOCRX-INDMIFKZSA-N
XLogP4.30
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R,4S,5S)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 132543775
methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
CID 132543777
5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole
CID 102589889
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 44597701
methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769870
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
(5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one
CID 134962828
methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 102396649
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate (CID 132543773) is methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H](c2onc(C)c2[N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is XJBHUMTXFQOCRX-INDMIFKZSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-12-20(26(28)29)21(31-25-12)17-16(13-6-4-3-5-7-13)19(22(27)30-2)24-18(17)14-8-10-15(23)11-9-14/h3-11,16-19,24H,1-2H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate?
methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 441.87 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 132543773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).