dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate

C18H23NO7 — CID 102324837

IUPACdimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@H]1[C@@H](c2ccccc2OC)CN(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H23NO7/c1-23-14-8-6-5-7-11(14)13-10-19(18(22)26-4)16(17(21)25-3)12(13)9-15(20)24-2/h5-8,12-13,16H,9-10H2,1-4H3/t12-,13+,16+/m0/s1
InChIKeyMVLVBIZGMDOXMZ-WOSRLPQWSA-N
MW365.38 g/mol
LogP1.58
Rot. Bonds5

About dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate

dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 102324837) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID102324837
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Namedimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@H]1[C@@H](c2ccccc2OC)CN(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H23NO7/c1-23-14-8-6-5-7-11(14)13-10-19(18(22)26-4)16(17(21)25-3)12(13)9-15(20)24-2/h5-8,12-13,16H,9-10H2,1-4H3/t12-,13+,16+/m0/s1
InChIKeyMVLVBIZGMDOXMZ-WOSRLPQWSA-N
XLogP1.58
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate (CID 102324837) is dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C[C@H]1[C@@H](c2ccccc2OC)CN(C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is MVLVBIZGMDOXMZ-WOSRLPQWSA-N. The full InChI is InChI=1S/C18H23NO7/c1-23-14-8-6-5-7-11(14)13-10-19(18(22)26-4)16(17(21)25-3)12(13)9-15(20)24-2/h5-8,12-13,16H,9-10H2,1-4H3/t12-,13+,16+/m0/s1.
What are the key properties of dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate?
dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 365.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102324837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).