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Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate

C13H21NO5 — CID 171790236

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate
SMILESCc1oc(=O)oc1CN(C)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-8(11(15)19-13(3,4)5)14(6)7-10-9(2)17-12(16)18-10/h8H,7H2,1-6H3/t8-/m0/s1
InChIKeyGFLOYBQIQPFYFY-QMMMGPOBSA-N
MW271.31 g/mol
LogP1.70
Rot. Bonds4

About Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate

Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate (PubChem CID 171790236) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate.

Molecular Properties

Compound NameTert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate
PubChem CID171790236
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate
SMILESCc1oc(=O)oc1CN(C)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-8(11(15)19-13(3,4)5)14(6)7-10-9(2)17-12(16)18-10/h8H,7H2,1-6H3/t8-/m0/s1
InChIKeyGFLOYBQIQPFYFY-QMMMGPOBSA-N
XLogP1.70
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate?
The IUPAC name of Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate (CID 171790236) is tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate.
What is the SMILES notation for Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate?
The canonical SMILES for Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate is Cc1oc(=O)oc1CN(C)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate?
The InChIKey is GFLOYBQIQPFYFY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H21NO5/c1-8(11(15)19-13(3,4)5)14(6)7-10-9(2)17-12(16)18-10/h8H,7H2,1-6H3/t8-/m0/s1.
What are the key properties of Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate?
Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate has a molecular weight of 271.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate is sourced from PubChem (CID 171790236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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