methyl 3-(aminomethyl)-4-methylpentanoate

C8H17NO2 — CID 66096191

IUPACmethyl 3-(aminomethyl)-4-methylpentanoate
SMILESCOC(=O)CC(CN)C(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)7(5-9)4-8(10)11-3/h6-7H,4-5,9H2,1-3H3
InChIKeyQTAFLKMMDSQLQA-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.78
Rot. Bonds4

About methyl 3-(aminomethyl)-4-methylpentanoate

methyl 3-(aminomethyl)-4-methylpentanoate (PubChem CID 66096191) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-methylpentanoate
PubChem CID66096191
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namemethyl 3-(aminomethyl)-4-methylpentanoate
SMILESCOC(=O)CC(CN)C(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)7(5-9)4-8(10)11-3/h6-7H,4-5,9H2,1-3H3
InChIKeyQTAFLKMMDSQLQA-UHFFFAOYSA-N
XLogP0.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(aminomethyl)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-5-oxo-3-propan-2-ylpentanoate
CID 71332648
methyl 3,4-dimethylpentanoate
CID 554058
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl 3-(aminomethyl)pentanoate
CID 66099134
methyl 2-(1-aminopropan-2-ylamino)acetate
CID 88770790
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
dimethyl 2-phosphanylbutanedioate
CID 57266092
acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate
CID 102357296
methyl 4-amino-3-(cyclopropylamino)butanoate
CID 105435205

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-methylpentanoate?
The IUPAC name of methyl 3-(aminomethyl)-4-methylpentanoate (CID 66096191) is methyl 3-(aminomethyl)-4-methylpentanoate.
What is the SMILES notation for methyl 3-(aminomethyl)-4-methylpentanoate?
The canonical SMILES for methyl 3-(aminomethyl)-4-methylpentanoate is COC(=O)CC(CN)C(C)C.
What is the InChIKey of methyl 3-(aminomethyl)-4-methylpentanoate?
The InChIKey is QTAFLKMMDSQLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(2)7(5-9)4-8(10)11-3/h6-7H,4-5,9H2,1-3H3.
What are the key properties of methyl 3-(aminomethyl)-4-methylpentanoate?
methyl 3-(aminomethyl)-4-methylpentanoate has a molecular weight of 159.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4-methylpentanoate is sourced from PubChem (CID 66096191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).