octan-2-yl 2-amino-3,3-dimethylbutanoate

C14H29NO2 — CID 61302112

IUPACoctan-2-yl 2-amino-3,3-dimethylbutanoate
SMILESCCCCCCC(C)OC(=O)C(N)C(C)(C)C
InChIInChI=1S/C14H29NO2/c1-6-7-8-9-10-11(2)17-13(16)12(15)14(3,4)5/h11-12H,6-10,15H2,1-5H3
InChIKeyHBBLGFCHAFTNJK-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.26
Rot. Bonds7

About octan-2-yl 2-amino-3,3-dimethylbutanoate

octan-2-yl 2-amino-3,3-dimethylbutanoate (PubChem CID 61302112) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is octan-2-yl 2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameoctan-2-yl 2-amino-3,3-dimethylbutanoate
PubChem CID61302112
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nameoctan-2-yl 2-amino-3,3-dimethylbutanoate
SMILESCCCCCCC(C)OC(=O)C(N)C(C)(C)C
InChIInChI=1S/C14H29NO2/c1-6-7-8-9-10-11(2)17-13(16)12(15)14(3,4)5/h11-12H,6-10,15H2,1-5H3
InChIKeyHBBLGFCHAFTNJK-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octan-2-yl 2-amino-3,3-dimethylbutanoate 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

decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
octan-2-yl 2-(aminomethyl)-3-methylbutanoate
CID 65217585
pentan-2-yl 2-butyloctanoate
CID 126658986
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
octan-2-yl 3-aminobutanoate
CID 61302109
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
octan-2-yl 2-bromo-3-oxobutanoate
CID 87346714
[(2S)-dodecan-2-yl] propanoate
CID 162853259

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-amino-3,3-dimethylbutanoate?
The IUPAC name of octan-2-yl 2-amino-3,3-dimethylbutanoate (CID 61302112) is octan-2-yl 2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for octan-2-yl 2-amino-3,3-dimethylbutanoate?
The canonical SMILES for octan-2-yl 2-amino-3,3-dimethylbutanoate is CCCCCCC(C)OC(=O)C(N)C(C)(C)C.
What is the InChIKey of octan-2-yl 2-amino-3,3-dimethylbutanoate?
The InChIKey is HBBLGFCHAFTNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-7-8-9-10-11(2)17-13(16)12(15)14(3,4)5/h11-12H,6-10,15H2,1-5H3.
What are the key properties of octan-2-yl 2-amino-3,3-dimethylbutanoate?
octan-2-yl 2-amino-3,3-dimethylbutanoate has a molecular weight of 243.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 61302112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).