methyl 3-amino-2,2-dimethylhexanoate

C9H19NO2 — CID 115014178

IUPACmethyl 3-amino-2,2-dimethylhexanoate
SMILESCCCC(N)C(C)(C)C(=O)OC
InChIInChI=1S/C9H19NO2/c1-5-6-7(10)9(2,3)8(11)12-4/h7H,5-6,10H2,1-4H3
InChIKeyCJIKDBZZRZNYPQ-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.31
Rot. Bonds4

About methyl 3-amino-2,2-dimethylhexanoate

methyl 3-amino-2,2-dimethylhexanoate (PubChem CID 115014178) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is methyl 3-amino-2,2-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 3-amino-2,2-dimethylhexanoate
PubChem CID115014178
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Namemethyl 3-amino-2,2-dimethylhexanoate
SMILESCCCC(N)C(C)(C)C(=O)OC
InChIInChI=1S/C9H19NO2/c1-5-6-7(10)9(2,3)8(11)12-4/h7H,5-6,10H2,1-4H3
InChIKeyCJIKDBZZRZNYPQ-UHFFFAOYSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(hydroxyamino)-2,2-dimethylhexanoate
CID 102082045
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
methyl 3-(dimethylamino)-2,2-dimethylhexanoate
CID 116910329
methyl 2-aminopentanoate
CID 533890
methyl 2,2,3-trimethylheptanoate
CID 87200659
4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 59124916
butyl 3-amino-2,2-dimethylheptadecanoate
CID 88632153
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
methyl 2-hydroxy-2-methyl-3-(pentan-2-ylamino)propanoate
CID 104643624
methyl (3R)-3-amino-2,2,4-trimethylpentanoate;hydrochloride
CID 146049302

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2,2-dimethylhexanoate?
The IUPAC name of methyl 3-amino-2,2-dimethylhexanoate (CID 115014178) is methyl 3-amino-2,2-dimethylhexanoate.
What is the SMILES notation for methyl 3-amino-2,2-dimethylhexanoate?
The canonical SMILES for methyl 3-amino-2,2-dimethylhexanoate is CCCC(N)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-amino-2,2-dimethylhexanoate?
The InChIKey is CJIKDBZZRZNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-5-6-7(10)9(2,3)8(11)12-4/h7H,5-6,10H2,1-4H3.
What are the key properties of methyl 3-amino-2,2-dimethylhexanoate?
methyl 3-amino-2,2-dimethylhexanoate has a molecular weight of 173.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2,2-dimethylhexanoate is sourced from PubChem (CID 115014178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).