diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate

C19H31NO7 — CID 155382155

IUPACdiethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C(C)CCN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H31NO7/c1-7-25-16(22)13(17(23)26-8-2)11-14(21)15-12(3)9-10-20(15)18(24)27-19(4,5)6/h12-13,15H,7-11H2,1-6H3
InChIKeyJNXRPKFMWPNDER-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.33
Rot. Bonds7

About diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate

diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate (PubChem CID 155382155) has the molecular formula C19H31NO7 and a molecular weight of 385.46 g/mol. Its IUPAC name is diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate
PubChem CID155382155
Molecular FormulaC19H31NO7
Molecular Weight385.46 g/mol
Exact Mass385.21
IUPAC Namediethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C(C)CCN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H31NO7/c1-7-25-16(22)13(17(23)26-8-2)11-14(21)15-12(3)9-10-20(15)18(24)27-19(4,5)6/h12-13,15H,7-11H2,1-6H3
InChIKeyJNXRPKFMWPNDER-UHFFFAOYSA-N
XLogP2.33
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.33
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

tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate
CID 107072729
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl 2-(3-ethoxy-3-oxopropyl)-3-methylpyrrolidine-1-carboxylate
CID 86617953
diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155368948
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
CID 163323409
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate
CID 124726014

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate (CID 155382155) is diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)C1C(C)CCN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate?
The InChIKey is JNXRPKFMWPNDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO7/c1-7-25-16(22)13(17(23)26-8-2)11-14(21)15-12(3)9-10-20(15)18(24)27-19(4,5)6/h12-13,15H,7-11H2,1-6H3.
What are the key properties of diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate?
diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate has a molecular weight of 385.46 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate is sourced from PubChem (CID 155382155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).