dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate

C12H23NO5 — CID 59469287

IUPACdimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate
SMILESCOC(=O)C(CNCCO)CC(C)(C)C(=O)OC
InChIInChI=1S/C12H23NO5/c1-12(2,11(16)18-4)7-9(10(15)17-3)8-13-5-6-14/h9,13-14H,5-8H2,1-4H3
InChIKeyZCARADVHIXMCQA-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.05
Rot. Bonds8

About dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate

dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate (PubChem CID 59469287) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate.

Molecular Properties

Compound Namedimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate
PubChem CID59469287
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Namedimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate
SMILESCOC(=O)C(CNCCO)CC(C)(C)C(=O)OC
InChIInChI=1S/C12H23NO5/c1-12(2,11(16)18-4)7-9(10(15)17-3)8-13-5-6-14/h9,13-14H,5-8H2,1-4H3
InChIKeyZCARADVHIXMCQA-UHFFFAOYSA-N
XLogP-0.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate
CID 24994478
dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
CID 59469278
dimethyl 4-[[2-[4-[2-[(4-methoxy-2-methyl-4-oxobutyl)amino]ethyl]piperazin-1-yl]ethylamino]methyl]-2,2-dimethylpentanedioate
CID 143526991
methyl 3-(2-hydroxyethylamino)-2-methylpropanoate
CID 43398406
2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid
CID 118920759
methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
CID 115253205
methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 86048899
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 22090165
methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate
CID 83143662
dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 20792103
methyl 3-[(3-hydroxy-2-methylpropyl)amino]-2,2-dimethylpropanoate
CID 79624700
methyl 4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2,2-dimethylbutanoate
CID 54046049

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate?
The IUPAC name of dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate (CID 59469287) is dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate.
What is the SMILES notation for dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate?
The canonical SMILES for dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate is COC(=O)C(CNCCO)CC(C)(C)C(=O)OC.
What is the InChIKey of dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate?
The InChIKey is ZCARADVHIXMCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-12(2,11(16)18-4)7-9(10(15)17-3)8-13-5-6-14/h9,13-14H,5-8H2,1-4H3.
What are the key properties of dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate?
dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate has a molecular weight of 261.32 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate is sourced from PubChem (CID 59469287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).