1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate

C26H28ClNO6 — CID 10600960

IUPAC1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESC=C(c1ccc(Cl)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCC)[C@H]1CC(=O)OC
InChIInChI=1S/C26H28ClNO6/c1-4-33-25(30)24-21(14-23(29)32-3)22(17(2)19-10-12-20(27)13-11-19)15-28(24)26(31)34-16-18-8-6-5-7-9-18/h5-13,21-22,24H,2,4,14-16H2,1,3H3/t21-,22+,24-/m0/s1
InChIKeyDQRGIIWELDBCSQ-ZDXQCDESSA-N
MW485.96 g/mol
LogP4.73
Rot. Bonds8

About 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10600960) has the molecular formula C26H28ClNO6 and a molecular weight of 485.96 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID10600960
Molecular FormulaC26H28ClNO6
Molecular Weight485.96 g/mol
Exact Mass485.16
IUPAC Name1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESC=C(c1ccc(Cl)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCC)[C@H]1CC(=O)OC
InChIInChI=1S/C26H28ClNO6/c1-4-33-25(30)24-21(14-23(29)32-3)22(17(2)19-10-12-20(27)13-11-19)15-28(24)26(31)34-16-18-8-6-5-7-9-18/h5-13,21-22,24H,2,4,14-16H2,1,3H3/t21-,22+,24-/m0/s1
InChIKeyDQRGIIWELDBCSQ-ZDXQCDESSA-N
XLogP4.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-fluorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10504517
1-O-benzyl 2-O-ethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-1,2-dicarboxylate
CID 10675273
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10740950
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10553480
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 10624157
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 10769195
1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10743834
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
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10336686
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate (CID 10600960) is 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate is C=C(c1ccc(Cl)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCC)[C@H]1CC(=O)OC.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is DQRGIIWELDBCSQ-ZDXQCDESSA-N. The full InChI is InChI=1S/C26H28ClNO6/c1-4-33-25(30)24-21(14-23(29)32-3)22(17(2)19-10-12-20(27)13-11-19)15-28(24)26(31)34-16-18-8-6-5-7-9-18/h5-13,21-22,24H,2,4,14-16H2,1,3H3/t21-,22+,24-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 485.96 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10600960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).