1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate

C21H36N2O8 — CID 66620318

IUPAC1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(CN(CC(=O)OC(C)(C)C)C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O8/c1-9-29-17(25)15-11-10-14(23(15)19(27)31-21(5,6)7)12-22(18(26)28-8)13-16(24)30-20(2,3)4/h14-15H,9-13H2,1-8H3
InChIKeyAXOCUAJQUIDWPA-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.73
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 66620318) has the molecular formula C21H36N2O8 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID66620318
Molecular FormulaC21H36N2O8
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(CN(CC(=O)OC(C)(C)C)C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O8/c1-9-29-17(25)15-11-10-14(23(15)19(27)31-21(5,6)7)12-22(18(26)28-8)13-16(24)30-20(2,3)4/h14-15H,9-13H2,1-8H3
InChIKeyAXOCUAJQUIDWPA-UHFFFAOYSA-N
XLogP2.73
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
CID 59611546
2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 150118378
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
CID 174321735
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate (CID 66620318) is 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)C1CCC(CN(CC(=O)OC(C)(C)C)C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is AXOCUAJQUIDWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O8/c1-9-29-17(25)15-11-10-14(23(15)19(27)31-21(5,6)7)12-22(18(26)28-8)13-16(24)30-20(2,3)4/h14-15H,9-13H2,1-8H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 444.53 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66620318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).