3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate

C11H21NO5 — CID 174531674

IUPAC3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate
SMILESCOC(=O)C(CCC(N)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(15)7(9(14)16-4)5-6-8(12)13/h7-8,13H,5-6,12H2,1-4H3
InChIKeyHMGOAHSKXFUCFR-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.17
Rot. Bonds5

About 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate

3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate (PubChem CID 174531674) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate
PubChem CID174531674
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate
SMILESCOC(=O)C(CCC(N)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(15)7(9(14)16-4)5-6-8(12)13/h7-8,13H,5-6,12H2,1-4H3
InChIKeyHMGOAHSKXFUCFR-UHFFFAOYSA-N
XLogP0.17
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790
dimethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propanedioate
CID 103972473
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
ditert-butyl methyl methanetricarboxylate
CID 45278404
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067
acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate
CID 88744154
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate (CID 174531674) is 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate is COC(=O)C(CCC(N)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate?
The InChIKey is HMGOAHSKXFUCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-11(2,3)17-10(15)7(9(14)16-4)5-6-8(12)13/h7-8,13H,5-6,12H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate has a molecular weight of 247.29 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate is sourced from PubChem (CID 174531674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).