methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate

C13H27NO2 — CID 83143662

IUPACmethyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCC(C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-10(12(2,3)4)8-14-9-13(5,6)11(15)16-7/h10,14H,8-9H2,1-7H3
InChIKeyQXBLXBASIWOBDA-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.46
Rot. Bonds5

About methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate

methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate (PubChem CID 83143662) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate
PubChem CID83143662
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCC(C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-10(12(2,3)4)8-14-9-13(5,6)11(15)16-7/h10,14H,8-9H2,1-7H3
InChIKeyQXBLXBASIWOBDA-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-hydroxy-2-methylpropyl)amino]-2,2-dimethylpropanoate
CID 79624700
methyl 2,2-dimethyl-3-(2-piperidin-1-ylpropylamino)propanoate
CID 79623548
methyl 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2,2-dimethylpropanoate
CID 79624902
methyl 3-(2-methoxyethylamino)-2,2-dimethylpropanoate
CID 79629121
methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate
CID 103262309
2-methyl-2-[(2,3,3-trimethylbutylamino)methyl]propane-1,3-diol
CID 83144416
methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate
CID 13049576
N-[2-(2,3,3-trimethylbutylamino)ethyl]acetamide
CID 107529863
methyl 3-(1-hydroxypropan-2-ylamino)-2,2-dimethylpropanoate
CID 79623523
methyl 4-(2,3,3-trimethylbutylamino)butanoate
CID 83144515
N-[(2R)-2,3,3-trimethylbutyl]acetamide
CID 59118608
methyl 2-hydroxy-3-[(3-methoxy-2-methylpropyl)amino]-2-methylpropanoate
CID 104644316

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate (CID 83143662) is methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate is COC(=O)C(C)(C)CNCC(C)C(C)(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate?
The InChIKey is QXBLXBASIWOBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-10(12(2,3)4)8-14-9-13(5,6)11(15)16-7/h10,14H,8-9H2,1-7H3.
What are the key properties of methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate?
methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate has a molecular weight of 229.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate is sourced from PubChem (CID 83143662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).