dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate

C15H27NO6 — CID 74317115

IUPACdimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
SMILESCOC(=O)CCC(NCCC1OCC(C)(C)CO1)C(=O)OC
InChIInChI=1S/C15H27NO6/c1-15(2)9-21-13(22-10-15)7-8-16-11(14(18)20-4)5-6-12(17)19-3/h11,13,16H,5-10H2,1-4H3
InChIKeyKCPPPGPRRMEDMA-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.86
Rot. Bonds8

About dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate

dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate (PubChem CID 74317115) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
PubChem CID74317115
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Namedimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
SMILESCOC(=O)CCC(NCCC1OCC(C)(C)CO1)C(=O)OC
InChIInChI=1S/C15H27NO6/c1-15(2)9-21-13(22-10-15)7-8-16-11(14(18)20-4)5-6-12(17)19-3/h11,13,16H,5-10H2,1-4H3
InChIKeyKCPPPGPRRMEDMA-UHFFFAOYSA-N
XLogP0.86
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
CID 24795716
methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate
CID 24795303
methyl (2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methylpentanoate
CID 24795304
dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
CID 24795427
methyl (2S)-5-amino-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-5-oxopentanoate
CID 24795565
5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate
CID 54003027
Methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate
CID 74317065
Methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methylpentanoate
CID 74317066
Methyl 5-amino-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-5-oxopentanoate
CID 74317174
2-[2-(5,5-Dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
CID 74317243
1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate
CID 166941856
2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
CID 174589209

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate?
The IUPAC name of dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate (CID 74317115) is dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate.
What is the SMILES notation for dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate?
The canonical SMILES for dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate is COC(=O)CCC(NCCC1OCC(C)(C)CO1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate?
The InChIKey is KCPPPGPRRMEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-15(2)9-21-13(22-10-15)7-8-16-11(14(18)20-4)5-6-12(17)19-3/h11,13,16H,5-10H2,1-4H3.
What are the key properties of dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate?
dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate has a molecular weight of 317.38 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate is sourced from PubChem (CID 74317115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).