1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

C20H28N2O4 — CID 155793325

IUPAC1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@]1(CN(C)C)CCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C20H28N2O4/c1-5-11-20(15-21(2)3)12-13-22(17(20)18(23)25-4)19(24)26-14-16-9-7-6-8-10-16/h5-10,17H,1,11-15H2,2-4H3/t17-,20-/m1/s1
InChIKeyRLJWLFQPHWWMSV-YLJYHZDGSA-N
MW360.45 g/mol
LogP2.69
Rot. Bonds7

About 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 155793325) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID155793325
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@]1(CN(C)C)CCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C20H28N2O4/c1-5-11-20(15-21(2)3)12-13-22(17(20)18(23)25-4)19(24)26-14-16-9-7-6-8-10-16/h5-10,17H,1,11-15H2,2-4H3/t17-,20-/m1/s1
InChIKeyRLJWLFQPHWWMSV-YLJYHZDGSA-N
XLogP2.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475
benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)
CID 158770814
benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 155793169
1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 134864947
1-O-benzyl 2-O-methyl (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793123
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11323659
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 155793325) is 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@]1(CN(C)C)CCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is RLJWLFQPHWWMSV-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-11-20(15-21(2)3)12-13-22(17(20)18(23)25-4)19(24)26-14-16-9-7-6-8-10-16/h5-10,17H,1,11-15H2,2-4H3/t17-,20-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155793325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).