tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate

C23H42N2O7 — CID 142647162

IUPACtert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate
SMILESCCC(CNC(C)=O)C(C(=O)OC(C)(C)C)N1CC(C(C)(O)O)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C23H42N2O7/c1-10-15(12-24-14(2)26)18(20(28)32-22(6,7)8)25-13-16(23(9,29)30)11-17(25)19(27)31-21(3,4)5/h15-18,29-30H,10-13H2,1-9H3,(H,24,26)
InChIKeyVMNGSGCIXWXQKB-UHFFFAOYSA-N
MW458.60 g/mol
LogP1.59
Rot. Bonds8

About tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate

tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate (PubChem CID 142647162) has the molecular formula C23H42N2O7 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate
PubChem CID142647162
Molecular FormulaC23H42N2O7
Molecular Weight458.60 g/mol
Exact Mass458.30
IUPAC Nametert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate
SMILESCCC(CNC(C)=O)C(C(=O)OC(C)(C)C)N1CC(C(C)(O)O)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C23H42N2O7/c1-10-15(12-24-14(2)26)18(20(28)32-22(6,7)8)25-13-16(23(9,29)30)11-17(25)19(27)31-21(3,4)5/h15-18,29-30H,10-13H2,1-9H3,(H,24,26)
InChIKeyVMNGSGCIXWXQKB-UHFFFAOYSA-N
XLogP1.59
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate (CID 142647162) is tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate is CCC(CNC(C)=O)C(C(=O)OC(C)(C)C)N1CC(C(C)(O)O)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate?
The InChIKey is VMNGSGCIXWXQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O7/c1-10-15(12-24-14(2)26)18(20(28)32-22(6,7)8)25-13-16(23(9,29)30)11-17(25)19(27)31-21(3,4)5/h15-18,29-30H,10-13H2,1-9H3,(H,24,26).
What are the key properties of tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate?
tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-(acetamidomethyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-4-(1,1-dihydroxyethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 142647162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).