ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

C13H23NO7 — CID 145311581

IUPACethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCCOC(=O)C(=O)CC(O)C1OC(C)(C)OC1[C@H](O)CN
InChIInChI=1S/C13H23NO7/c1-4-19-12(18)8(16)5-7(15)10-11(9(17)6-14)21-13(2,3)20-10/h7,9-11,15,17H,4-6,14H2,1-3H3/t7?,9-,10?,11?/m1/s1
InChIKeyDMACDKQMHPSBFE-DOQBQQKUSA-N
MW305.33 g/mol
LogP-1.29
Rot. Bonds7

About ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (PubChem CID 145311581) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
PubChem CID145311581
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Nameethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCCOC(=O)C(=O)CC(O)C1OC(C)(C)OC1[C@H](O)CN
InChIInChI=1S/C13H23NO7/c1-4-19-12(18)8(16)5-7(15)10-11(9(17)6-14)21-13(2,3)20-10/h7,9-11,15,17H,4-6,14H2,1-3H3/t7?,9-,10?,11?/m1/s1
InChIKeyDMACDKQMHPSBFE-DOQBQQKUSA-N
XLogP-1.29
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate with MolForge

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Related Compounds

ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 129164140
ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
CID 129164259
[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
CID 118615098
ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
CID 11966837
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
ethyl 3-(4,5-difluoro-2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 142694574
1-[5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
CID 18740051
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 129410617
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate
CID 78099434
ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate
CID 122399240
sodium (4S)-4-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511278

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The IUPAC name of ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (CID 145311581) is ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The canonical SMILES for ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is CCOC(=O)C(=O)CC(O)C1OC(C)(C)OC1[C@H](O)CN.
What is the InChIKey of ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The InChIKey is DMACDKQMHPSBFE-DOQBQQKUSA-N. The full InChI is InChI=1S/C13H23NO7/c1-4-19-12(18)8(16)5-7(15)10-11(9(17)6-14)21-13(2,3)20-10/h7,9-11,15,17H,4-6,14H2,1-3H3/t7?,9-,10?,11?/m1/s1.
What are the key properties of ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate has a molecular weight of 305.33 g/mol, XLogP of -1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is sourced from PubChem (CID 145311581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).