methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate

C13H27NO3 — CID 64706329

IUPACmethyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate
SMILESCNC(C)(CC(C)OCCC(C)C)C(=O)OC
InChIInChI=1S/C13H27NO3/c1-10(2)7-8-17-11(3)9-13(4,14-5)12(15)16-6/h10-11,14H,7-9H2,1-6H3
InChIKeyDIGAIAHGMCRORQ-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.98
Rot. Bonds8

About methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate

methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate (PubChem CID 64706329) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate
PubChem CID64706329
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Namemethyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate
SMILESCNC(C)(CC(C)OCCC(C)C)C(=O)OC
InChIInChI=1S/C13H27NO3/c1-10(2)7-8-17-11(3)9-13(4,14-5)12(15)16-6/h10-11,14H,7-9H2,1-6H3
InChIKeyDIGAIAHGMCRORQ-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-ethylhexoxy)-2-methyl-2-(methylamino)pentanoate
CID 64706936
4-(2-methoxyethoxy)-2-methyl-2-(methylamino)pentanamide
CID 64707377
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 4-(2-cyclopropylethoxy)-2-methyl-2-(methylamino)pentanoate
CID 106204345
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
methyl 2-methyl-4-(2-propan-2-yloxyethoxy)-2-(propylamino)pentanoate
CID 64705937
ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate
CID 82792603
2-methyl-2-(methylamino)-4-(2-propoxyethoxy)pentanoic acid
CID 64720044
2-methyl-2-(methylamino)-4-octoxypentanoic acid
CID 64709002
methyl 2-methyl-2-(methylamino)-4-(2,3,5-trimethylphenoxy)pentanoate
CID 64707715
methyl 4-(2-butoxyethoxy)-2-(ethylamino)-2-methylpentanoate
CID 64706315
methyl 4-[4-(hydroxymethyl)phenoxy]-2-methyl-2-(methylamino)pentanoate
CID 64708992

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate?
The IUPAC name of methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate (CID 64706329) is methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate.
What is the SMILES notation for methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate?
The canonical SMILES for methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate is CNC(C)(CC(C)OCCC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate?
The InChIKey is DIGAIAHGMCRORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-10(2)7-8-17-11(3)9-13(4,14-5)12(15)16-6/h10-11,14H,7-9H2,1-6H3.
What are the key properties of methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate?
methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate has a molecular weight of 245.36 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate is sourced from PubChem (CID 64706329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).