diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate

C20H28N2O6 — CID 72533168

IUPACdiethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCCC1CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-3-26-18(23)17(19(24)27-4-2)22-12-8-11-16(22)13-21-20(25)28-14-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,21,25)
InChIKeyXAUBVKTVEYQFBI-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.87
Rot. Bonds9

About diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate

diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate (PubChem CID 72533168) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate
PubChem CID72533168
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namediethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCCC1CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-3-26-18(23)17(19(24)27-4-2)22-12-8-11-16(22)13-21-20(25)28-14-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,21,25)
InChIKeyXAUBVKTVEYQFBI-UHFFFAOYSA-N
XLogP1.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.87
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'}

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Related Compounds

2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
CID 68603488
benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate
CID 59362143
diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate
CID 58375775
benzyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 130580965
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
benzyl N-[[(2R)-1-(2-aminoethyl)piperidin-2-yl]methyl]carbamate
CID 96553890
benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 71648853
benzyl N-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]carbamate
CID 171936884
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
ethyl 3-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylate
CID 121454489
propan-2-yl 3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 143244812
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate?
The IUPAC name of diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate (CID 72533168) is diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)N1CCCC1CNC(=O)OCc1ccccc1.
What is the InChIKey of diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate?
The InChIKey is XAUBVKTVEYQFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-3-26-18(23)17(19(24)27-4-2)22-12-8-11-16(22)13-21-20(25)28-14-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,21,25).
What are the key properties of diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate?
diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate has a molecular weight of 392.45 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate is sourced from PubChem (CID 72533168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).