methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate

C12H21NO5 — CID 24796386

IUPACmethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)/N=C/CC1OCC(C)(C)CO1
InChIInChI=1S/C12H21NO5/c1-12(2)7-17-10(18-8-12)4-5-13-9(6-14)11(15)16-3/h5,9-10,14H,4,6-8H2,1-3H3/b13-5+/t9-/m0/s1
InChIKeyKGMYMAZJKYDJDV-DHIBQTOVSA-N
MW259.30 g/mol
LogP0.38
Rot. Bonds5

About methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate

methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate (PubChem CID 24796386) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate
PubChem CID24796386
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namemethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)/N=C/CC1OCC(C)(C)CO1
InChIInChI=1S/C12H21NO5/c1-12(2)7-17-10(18-8-12)4-5-13-9(6-14)11(15)16-3/h5,9-10,14H,4,6-8H2,1-3H3/b13-5+/t9-/m0/s1
InChIKeyKGMYMAZJKYDJDV-DHIBQTOVSA-N
XLogP0.38
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate (CID 24796386) is methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate is COC(=O)[C@H](CO)/N=C/CC1OCC(C)(C)CO1.
What is the InChIKey of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate?
The InChIKey is KGMYMAZJKYDJDV-DHIBQTOVSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2)7-17-10(18-8-12)4-5-13-9(6-14)11(15)16-3/h5,9-10,14H,4,6-8H2,1-3H3/b13-5+/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate?
methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate has a molecular weight of 259.30 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoate is sourced from PubChem (CID 24796386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).