methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate

C21H22N2O8S — CID 10983430

IUPACmethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H](c2ccccc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OC
InChIInChI=1S/C21H22N2O8S/c1-30-19(24)12-17-18(14-6-4-3-5-7-14)13-22(20(17)21(25)31-2)32(28,29)16-10-8-15(9-11-16)23(26)27/h3-11,17-18,20H,12-13H2,1-2H3/t17-,18+,20+/m0/s1
InChIKeyVGEYKFHFBLZRHC-NLWGTHIKSA-N
MW462.48 g/mol
LogP2.10
Rot. Bonds7

About methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate

methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate (PubChem CID 10983430) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
PubChem CID10983430
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC Namemethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H](c2ccccc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OC
InChIInChI=1S/C21H22N2O8S/c1-30-19(24)12-17-18(14-6-4-3-5-7-14)13-22(20(17)21(25)31-2)32(28,29)16-10-8-15(9-11-16)23(26)27/h3-11,17-18,20H,12-13H2,1-2H3/t17-,18+,20+/m0/s1
InChIKeyVGEYKFHFBLZRHC-NLWGTHIKSA-N
XLogP2.10
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate (CID 10983430) is methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate is COC(=O)C[C@H]1[C@@H](c2ccccc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate?
The InChIKey is VGEYKFHFBLZRHC-NLWGTHIKSA-N. The full InChI is InChI=1S/C21H22N2O8S/c1-30-19(24)12-17-18(14-6-4-3-5-7-14)13-22(20(17)21(25)31-2)32(28,29)16-10-8-15(9-11-16)23(26)27/h3-11,17-18,20H,12-13H2,1-2H3/t17-,18+,20+/m0/s1.
What are the key properties of methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate?
methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10983430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).