diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate

C21H29NO6 — CID 58375775

IUPACdiethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCC[C@@H]1CCC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO6/c1-3-26-20(24)19(21(25)27-4-2)22-14-8-11-17(22)12-13-18(23)28-15-16-9-6-5-7-10-16/h5-7,9-10,17,19H,3-4,8,11-15H2,1-2H3/t17-/m1/s1
InChIKeyTVSFBNHVVMNDPB-QGZVFWFLSA-N
MW391.46 g/mol
LogP2.47
Rot. Bonds10

About diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate

diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate (PubChem CID 58375775) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate
PubChem CID58375775
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namediethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCC[C@@H]1CCC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO6/c1-3-26-20(24)19(21(25)27-4-2)22-14-8-11-17(22)12-13-18(23)28-15-16-9-6-5-7-10-16/h5-7,9-10,17,19H,3-4,8,11-15H2,1-2H3/t17-/m1/s1
InChIKeyTVSFBNHVVMNDPB-QGZVFWFLSA-N
XLogP2.47
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
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'}

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Related Compounds

diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate
CID 72533168
2-(3-oxo-3-phenylmethoxypropyl)piperidine-1-carboxylate
CID 46942259
benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate
CID 159798901
benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
CID 138554546
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
CID 68603488
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate
CID 10642227
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl (2R)-2-(4-oxoheptyl)pyrrolidine-1-carboxylate
CID 11834092

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate (CID 58375775) is diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)N1CCC[C@@H]1CCC(=O)OCc1ccccc1.
What is the InChIKey of diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate?
The InChIKey is TVSFBNHVVMNDPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29NO6/c1-3-26-20(24)19(21(25)27-4-2)22-14-8-11-17(22)12-13-18(23)28-15-16-9-6-5-7-10-16/h5-7,9-10,17,19H,3-4,8,11-15H2,1-2H3/t17-/m1/s1.
What are the key properties of diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate?
diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate has a molecular weight of 391.46 g/mol, XLogP of 2.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate is sourced from PubChem (CID 58375775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).