methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate

C17H25NO6 — CID 135013428

IUPACmethyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate
SMILESCOC(=O)CC[C@H]([C@H]1O[C@@H](C)OC[C@H]1O)N(O)Cc1ccccc1
InChIInChI=1S/C17H25NO6/c1-12-23-11-15(19)17(24-12)14(8-9-16(20)22-2)18(21)10-13-6-4-3-5-7-13/h3-7,12,14-15,17,19,21H,8-11H2,1-2H3/t12-,14+,15+,17+/m0/s1
InChIKeyIUGHSPIKZFPOOK-DPAVQSFQSA-N
MW339.39 g/mol
LogP1.32
Rot. Bonds7

About methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate

methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate (PubChem CID 135013428) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate
PubChem CID135013428
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Namemethyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate
SMILESCOC(=O)CC[C@H]([C@H]1O[C@@H](C)OC[C@H]1O)N(O)Cc1ccccc1
InChIInChI=1S/C17H25NO6/c1-12-23-11-15(19)17(24-12)14(8-9-16(20)22-2)18(21)10-13-6-4-3-5-7-13/h3-7,12,14-15,17,19,21H,8-11H2,1-2H3/t12-,14+,15+,17+/m0/s1
InChIKeyIUGHSPIKZFPOOK-DPAVQSFQSA-N
XLogP1.32
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 44419749
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate
CID 11738743
methyl (3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]-5-[(R)-hydroxy(phenyl)methyl]-1,2-oxazolidine-5-carboxylate
CID 21575318
2-Benzyl-3-(5-hydroxy-2-methyl[1,3]dioxan-4-yl)-5-(1-hydroxy-2-methylpropyl)isoxazolidine-5-carboxylic acid methyl ester
CID 73802162
2-Benzyl-3-[5-(t-butyldimethylsilanyloxy)-2-methyl[1,3]dioxan-4-yl]-5-(1-hydroxy-2-methylpropyl)isoxazolidine-5-carboxylic acid methyl ester
CID 73802163
2-Benzyl-3-(5-hydroxy-2-methyl[1,3]dioxan-4-yl)-5-(hydroxyphenylmethyl)isoxazolidine-5-carboxylic acid methyl ester
CID 73802164
[(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate
CID 135013068
methyl 4-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-[benzyl(hydroxy)amino]butanoate
CID 135013251
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 135013253
(5R)-1-benzyl-5-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pyrrolidin-2-one
CID 135013429

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate?
The IUPAC name of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate (CID 135013428) is methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate.
What is the SMILES notation for methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate?
The canonical SMILES for methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate is COC(=O)CC[C@H]([C@H]1O[C@@H](C)OC[C@H]1O)N(O)Cc1ccccc1.
What is the InChIKey of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate?
The InChIKey is IUGHSPIKZFPOOK-DPAVQSFQSA-N. The full InChI is InChI=1S/C17H25NO6/c1-12-23-11-15(19)17(24-12)14(8-9-16(20)22-2)18(21)10-13-6-4-3-5-7-13/h3-7,12,14-15,17,19,21H,8-11H2,1-2H3/t12-,14+,15+,17+/m0/s1.
What are the key properties of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate?
methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate has a molecular weight of 339.39 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate is sourced from PubChem (CID 135013428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).