4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate

C42H58N2O16S2 — CID 139092974

IUPAC4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1[C@H]1COC(C)(C)O1.CCOC(=O)[C@@H]1C[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/2C21H29NO8S/c2*1-6-28-19(23)15-11-16(20(24)27-5)22(18(15)17-12-29-21(3,4)30-17)31(25,26)14-9-7-13(2)8-10-14/h2*7-10,15-18H,6,11-12H2,1-5H3/t2*15-,16-,17-,18+/m11/s1
InChIKeyQHFFGUFBMQUISU-ZBNSNGKGSA-N
MW911.06 g/mol
LogP3.26
Rot. Bonds12

About 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate

4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate (PubChem CID 139092974) has the molecular formula C42H58N2O16S2 and a molecular weight of 911.06 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
PubChem CID139092974
Molecular FormulaC42H58N2O16S2
Molecular Weight911.06 g/mol
Exact Mass910.32
IUPAC Name4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1[C@H]1COC(C)(C)O1.CCOC(=O)[C@@H]1C[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/2C21H29NO8S/c2*1-6-28-19(23)15-11-16(20(24)27-5)22(18(15)17-12-29-21(3,4)30-17)31(25,26)14-9-7-13(2)8-10-14/h2*7-10,15-18H,6,11-12H2,1-5H3/t2*15-,16-,17-,18+/m11/s1
InChIKeyQHFFGUFBMQUISU-ZBNSNGKGSA-N
XLogP3.26
TPSA216.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.06
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
CID 15408066
dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 135022396
1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate
CID 12013745
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 10861848
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
CID 10377713
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate (CID 139092974) is 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@H]1C[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1[C@H]1COC(C)(C)O1.CCOC(=O)[C@@H]1C[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
The InChIKey is QHFFGUFBMQUISU-ZBNSNGKGSA-N. The full InChI is InChI=1S/2C21H29NO8S/c2*1-6-28-19(23)15-11-16(20(24)27-5)22(18(15)17-12-29-21(3,4)30-17)31(25,26)14-9-7-13(2)8-10-14/h2*7-10,15-18H,6,11-12H2,1-5H3/t2*15-,16-,17-,18+/m11/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate has a molecular weight of 911.06 g/mol, XLogP of 3.26, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 139092974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).