diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate

C19H32N2O7 — CID 18598655

IUPACdiethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate
SMILESCCOC(=O)C(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H32N2O7/c1-7-26-17(24)14(18(25)27-8-2)20-12(3)15(22)21-11-9-10-13(21)16(23)28-19(4,5)6/h12-14,20H,7-11H2,1-6H3/t12-,13-/m0/s1
InChIKeyGCXNGBHJUGBRRQ-STQMWFEESA-N
MW400.47 g/mol
LogP0.79
Rot. Bonds8

About diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate

diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate (PubChem CID 18598655) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate
PubChem CID18598655
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Namediethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate
SMILESCCOC(=O)C(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H32N2O7/c1-7-26-17(24)14(18(25)27-8-2)20-12(3)15(22)21-11-9-10-13(21)16(23)28-19(4,5)6/h12-14,20H,7-11H2,1-6H3/t12-,13-/m0/s1
InChIKeyGCXNGBHJUGBRRQ-STQMWFEESA-N
XLogP0.79
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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CID 11012022
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CID 11279322
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CID 12939800
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CID 14498306
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CID 54054040
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CID 86814228
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CID 178979592
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CID 267449
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CID 14187510
CID 14187510

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate?
The IUPAC name of diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate (CID 18598655) is diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate is CCOC(=O)C(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate?
The InChIKey is GCXNGBHJUGBRRQ-STQMWFEESA-N. The full InChI is InChI=1S/C19H32N2O7/c1-7-26-17(24)14(18(25)27-8-2)20-12(3)15(22)21-11-9-10-13(21)16(23)28-19(4,5)6/h12-14,20H,7-11H2,1-6H3/t12-,13-/m0/s1.
What are the key properties of diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate?
diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate has a molecular weight of 400.47 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate is sourced from PubChem (CID 18598655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).