1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane

C36H48N2O10 — CID 161410467

IUPAC1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane
SMILESC.C=C(C)C[C@@H]1[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C[C@@H]1O.C=C(C)C[C@@H]1[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C18H23NO5.C17H21NO5.CH4/c1-12(2)9-14-15(20)10-19(16(14)17(21)23-3)18(22)24-11-13-7-5-4-6-8-13;1-11(2)8-13-14(19)9-18(15(13)16(20)21)17(22)23-10-12-6-4-3-5-7-12;/h4-8,14-16,20H,1,9-11H2,2-3H3;3-7,13-15,19H,1,8-10H2,2H3,(H,20,21);1H4/t14-,15-,16-;13-,14-,15-;/m00./s1
InChIKeyVVKAHQTUORGSQK-ZSQHYXNMSA-N
MW668.78 g/mol
LogP4.80
Rot. Bonds10

About 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane

1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane (PubChem CID 161410467) has the molecular formula C36H48N2O10 and a molecular weight of 668.78 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane
PubChem CID161410467
Molecular FormulaC36H48N2O10
Molecular Weight668.78 g/mol
Exact Mass668.33
IUPAC Name1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane
SMILESC.C=C(C)C[C@@H]1[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C[C@@H]1O.C=C(C)C[C@@H]1[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C18H23NO5.C17H21NO5.CH4/c1-12(2)9-14-15(20)10-19(16(14)17(21)23-3)18(22)24-11-13-7-5-4-6-8-13;1-11(2)8-13-14(19)9-18(15(13)16(20)21)17(22)23-10-12-6-4-3-5-7-12;/h4-8,14-16,20H,1,9-11H2,2-3H3;3-7,13-15,19H,1,8-10H2,2H3,(H,20,21);1H4/t14-,15-,16-;13-,14-,15-;/m00./s1
InChIKeyVVKAHQTUORGSQK-ZSQHYXNMSA-N
XLogP4.80
TPSA163.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.78
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
(2S,3S,4R)-4-hydroxy-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294713
2-O-benzyl 3-O-methyl (3R,3aR,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135318818
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191790
(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294444
(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 101230694
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10740950
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane (CID 161410467) is 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane is C.C=C(C)C[C@@H]1[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C[C@@H]1O.C=C(C)C[C@@H]1[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C[C@@H]1O.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane?
The InChIKey is VVKAHQTUORGSQK-ZSQHYXNMSA-N. The full InChI is InChI=1S/C18H23NO5.C17H21NO5.CH4/c1-12(2)9-14-15(20)10-19(16(14)17(21)23-3)18(22)24-11-13-7-5-4-6-8-13;1-11(2)8-13-14(19)9-18(15(13)16(20)21)17(22)23-10-12-6-4-3-5-7-12;/h4-8,14-16,20H,1,9-11H2,2-3H3;3-7,13-15,19H,1,8-10H2,2H3,(H,20,21);1H4/t14-,15-,16-;13-,14-,15-;/m00./s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane?
1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane has a molecular weight of 668.78 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane is sourced from PubChem (CID 161410467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).