ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate

C22H24N2O7S — CID 46184236

IUPACethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C=O
InChIInChI=1S/C22H24N2O7S/c1-3-31-21(26)12-17-13-23(32(29,30)19-10-4-15(2)5-11-19)22(20(17)14-25)16-6-8-18(9-7-16)24(27)28/h4-11,14,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22-/m1/s1
InChIKeyLSUFBGJARWPKOB-PIPMEXSNSA-N
MW460.51 g/mol
LogP3.03
Rot. Bonds8

About ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate

ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate (PubChem CID 46184236) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate
PubChem CID46184236
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Nameethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C=O
InChIInChI=1S/C22H24N2O7S/c1-3-31-21(26)12-17-13-23(32(29,30)19-10-4-15(2)5-11-19)22(20(17)14-25)16-6-8-18(9-7-16)24(27)28/h4-11,14,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22-/m1/s1
InChIKeyLSUFBGJARWPKOB-PIPMEXSNSA-N
XLogP3.03
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate (CID 46184236) is ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate is CCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate?
The InChIKey is LSUFBGJARWPKOB-PIPMEXSNSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-3-31-21(26)12-17-13-23(32(29,30)19-10-4-15(2)5-11-19)22(20(17)14-25)16-6-8-18(9-7-16)24(27)28/h4-11,14,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22-/m1/s1.
What are the key properties of ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate?
ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate has a molecular weight of 460.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 46184236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).