tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H26N2O6 — CID 10316106

IUPACtert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN1C(=O)C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H26N2O6/c1-16(2,3)24-14(22)11(18-15(23)25-17(4,5)6)8-10-9-12(20)19(7)13(10)21/h9,11H,8H2,1-7H3,(H,18,23)/t11-/m0/s1
InChIKeyFCHWROLBYNLELZ-NSHDSACASA-N
MW354.40 g/mol
LogP1.54
Rot. Bonds4

About tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10316106) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10316106
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Nametert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN1C(=O)C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H26N2O6/c1-16(2,3)24-14(22)11(18-15(23)25-17(4,5)6)8-10-9-12(20)19(7)13(10)21/h9,11H,8H2,1-7H3,(H,18,23)/t11-/m0/s1
InChIKeyFCHWROLBYNLELZ-NSHDSACASA-N
XLogP1.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10316106) is tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CN1C(=O)C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FCHWROLBYNLELZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H26N2O6/c1-16(2,3)24-14(22)11(18-15(23)25-17(4,5)6)8-10-9-12(20)19(7)13(10)21/h9,11H,8H2,1-7H3,(H,18,23)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 354.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10316106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).