diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate

C20H36N2O6 — CID 22369528

IUPACdiethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate
SMILESCCCCCN1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CC1C(=O)OCC
InChIInChI=1S/C20H36N2O6/c1-7-10-11-12-22-14-20(17(24)27-9-3,13-15(22)16(23)26-8-2)21-18(25)28-19(4,5)6/h15H,7-14H2,1-6H3,(H,21,25)
InChIKeyBGWCOONLLWKLBB-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.64
Rot. Bonds9

About diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate

diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate (PubChem CID 22369528) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate
PubChem CID22369528
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Namediethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate
SMILESCCCCCN1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CC1C(=O)OCC
InChIInChI=1S/C20H36N2O6/c1-7-10-11-12-22-14-20(17(24)27-9-3,13-15(22)16(23)26-8-2)21-18(25)28-19(4,5)6/h15H,7-14H2,1-6H3,(H,21,25)
InChIKeyBGWCOONLLWKLBB-UHFFFAOYSA-N
XLogP2.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 134303828
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936530
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123762418
diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 57106562
ethyl (2R,3S,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 10924119
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate
CID 56975317

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate (CID 22369528) is diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate is CCCCCN1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CC1C(=O)OCC.
What is the InChIKey of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate?
The InChIKey is BGWCOONLLWKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-7-10-11-12-22-14-20(17(24)27-9-3,13-15(22)16(23)26-8-2)21-18(25)28-19(4,5)6/h15H,7-14H2,1-6H3,(H,21,25).
What are the key properties of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate?
diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 22369528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).