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

C19H34N2O6 — CID 66620930

IUPAC1-O-tert-butyl 2-O-ethyl 5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(CNCC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O6/c1-8-25-16(23)14-10-9-13(21(14)17(24)27-19(5,6)7)11-20-12-15(22)26-18(2,3)4/h13-14,20H,8-12H2,1-7H3
InChIKeyKYDDNCKASRCMCW-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.25
Rot. Bonds6

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

1-O-tert-butyl 2-O-ethyl 5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 66620930) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-[[[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-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID66620930
Molecular FormulaC19H34N2O6
Molecular Weight386.49 g/mol
Exact Mass386.24
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(CNCC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O6/c1-8-25-16(23)14-10-9-13(21(14)17(24)27-19(5,6)7)11-20-12-15(22)26-18(2,3)4/h13-14,20H,8-12H2,1-7H3
InChIKeyKYDDNCKASRCMCW-UHFFFAOYSA-N
XLogP2.25
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethenyl (2S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 168299873
N-((1,1-Dimethylethoxy)carbonyl)-L-valyl-L-proline methyl ester
CID 11416197
methyl (2S)-1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)pyrrolidine-2-carboxylate
CID 53986628
N-[[(t-Butoxy)-carbonyl]-L-alanyl]-L-proline methyl ester
CID 11012022
Boc-Ala-Pro-OtBu
CID 11279322
(5S,8S,10aR)-Methyl 5-((tert-butoxycarbonyl)amino)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 24953658
1-O-tert-butyl 2-O-ethyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 59610632
(2S,5S)-1-tert-butyl 2-ethyl 5-methylpyrrolidine-1,2-dicarboxylate
CID 69622155
1-Tert-butyl 2-ethyl 3-aminopyrrolidine-1,2-dicarboxylate
CID 86814228
tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate
CID 10872948
1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
CID 139563827
Propan-2-yl 5-[[fluorooxymethyl(propan-2-yl)amino]methyl]pyrrolidine-2-carboxylate
CID 176601047

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-[[[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-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate (CID 66620930) is 1-O-tert-butyl 2-O-ethyl 5-[[[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-[[[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-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)C1CCC(CNCC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is KYDDNCKASRCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O6/c1-8-25-16(23)14-10-9-13(21(14)17(24)27-19(5,6)7)11-20-12-15(22)26-18(2,3)4/h13-14,20H,8-12H2,1-7H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66620930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).