diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate

C22H29NO6 — CID 25137098

IUPACdiethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate
SMILESC=C[C@H](c1ccccc1)[C@@]1(C(=O)OC)CC[C@@H](C(C(=O)OCC)C(=O)OCC)N1
InChIInChI=1S/C22H29NO6/c1-5-16(15-11-9-8-10-12-15)22(21(26)27-4)14-13-17(23-22)18(19(24)28-6-2)20(25)29-7-3/h5,8-12,16-18,23H,1,6-7,13-14H2,2-4H3/t16-,17+,22-/m1/s1
InChIKeyBJVRNCGYODDZBY-HYFFOGBASA-N
MW403.48 g/mol
LogP2.36
Rot. Bonds9

About diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate

diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate (PubChem CID 25137098) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate
PubChem CID25137098
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namediethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate
SMILESC=C[C@H](c1ccccc1)[C@@]1(C(=O)OC)CC[C@@H](C(C(=O)OCC)C(=O)OCC)N1
InChIInChI=1S/C22H29NO6/c1-5-16(15-11-9-8-10-12-15)22(21(26)27-4)14-13-17(23-22)18(19(24)28-6-2)20(25)29-7-3/h5,8-12,16-18,23H,1,6-7,13-14H2,2-4H3/t16-,17+,22-/m1/s1
InChIKeyBJVRNCGYODDZBY-HYFFOGBASA-N
XLogP2.36
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate (CID 25137098) is diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate is C=C[C@H](c1ccccc1)[C@@]1(C(=O)OC)CC[C@@H](C(C(=O)OCC)C(=O)OCC)N1.
What is the InChIKey of diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate?
The InChIKey is BJVRNCGYODDZBY-HYFFOGBASA-N. The full InChI is InChI=1S/C22H29NO6/c1-5-16(15-11-9-8-10-12-15)22(21(26)27-4)14-13-17(23-22)18(19(24)28-6-2)20(25)29-7-3/h5,8-12,16-18,23H,1,6-7,13-14H2,2-4H3/t16-,17+,22-/m1/s1.
What are the key properties of diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate?
diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate has a molecular weight of 403.48 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate is sourced from PubChem (CID 25137098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).