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

C37H43NO7 — CID 10675273

IUPAC1-O-benzyl 2-O-ethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-1,2-dicarboxylate
SMILESC=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCC)[C@H]1CC(=O)OC
InChIInChI=1S/C37H43NO7/c1-4-43-36(40)35-32(24-34(39)42-3)33(25-38(35)37(41)45-26-29-17-10-6-11-18-29)27(2)30-19-21-31(22-20-30)44-23-13-7-12-16-28-14-8-5-9-15-28/h5-6,8-11,14-15,17-22,32-33,35H,2,4,7,12-13,16,23-26H2,1,3H3/t32-,33+,35-/m0/s1
InChIKeyZJCNZGYUAVCNIR-UJNSZXMOSA-N
MW613.75 g/mol
LogP6.87
Rot. Bonds15

About 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

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 (PubChem CID 10675273) has the molecular formula C37H43NO7 and a molecular weight of 613.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-1,2-dicarboxylate
PubChem CID10675273
Molecular FormulaC37H43NO7
Molecular Weight613.75 g/mol
Exact Mass613.30
IUPAC Name1-O-benzyl 2-O-ethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-1,2-dicarboxylate
SMILESC=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCC)[C@H]1CC(=O)OC
InChIInChI=1S/C37H43NO7/c1-4-43-36(40)35-32(24-34(39)42-3)33(25-38(35)37(41)45-26-29-17-10-6-11-18-29)27(2)30-19-21-31(22-20-30)44-23-13-7-12-16-28-14-8-5-9-15-28/h5-6,8-11,14-15,17-22,32-33,35H,2,4,7,12-13,16,23-26H2,1,3H3/t32-,33+,35-/m0/s1
InChIKeyZJCNZGYUAVCNIR-UJNSZXMOSA-N
XLogP6.87
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-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)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10600960
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
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10740950
1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10720040
(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
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
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
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
ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 23124780

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1ccc(OCCCCCc2ccccc2)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)-3-(2-methoxy-2-oxoethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZJCNZGYUAVCNIR-UJNSZXMOSA-N. The full InChI is InChI=1S/C37H43NO7/c1-4-43-36(40)35-32(24-34(39)42-3)33(25-38(35)37(41)45-26-29-17-10-6-11-18-29)27(2)30-19-21-31(22-20-30)44-23-13-7-12-16-28-14-8-5-9-15-28/h5-6,8-11,14-15,17-22,32-33,35H,2,4,7,12-13,16,23-26H2,1,3H3/t32-,33+,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 613.75 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10675273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).