ethane;methyl 3-amino-3-(3-methylphenyl)propanoate

C13H21NO2 — CID 143672007

IUPACethane;methyl 3-amino-3-(3-methylphenyl)propanoate
SMILESCC.COC(=O)CC(N)c1cccc(C)c1
InChIInChI=1S/C11H15NO2.C2H6/c1-8-4-3-5-9(6-8)10(12)7-11(13)14-2;1-2/h3-6,10H,7,12H2,1-2H3;1-2H3
InChIKeyVTALVQNKZSAOOT-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.58
Rot. Bonds3

About ethane;methyl 3-amino-3-(3-methylphenyl)propanoate

ethane;methyl 3-amino-3-(3-methylphenyl)propanoate (PubChem CID 143672007) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethane;methyl 3-amino-3-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethane;methyl 3-amino-3-(3-methylphenyl)propanoate
PubChem CID143672007
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethane;methyl 3-amino-3-(3-methylphenyl)propanoate
SMILESCC.COC(=O)CC(N)c1cccc(C)c1
InChIInChI=1S/C11H15NO2.C2H6/c1-8-4-3-5-9(6-8)10(12)7-11(13)14-2;1-2/h3-6,10H,7,12H2,1-2H3;1-2H3
InChIKeyVTALVQNKZSAOOT-UHFFFAOYSA-N
XLogP2.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
methyl 4-amino-4-methyl-3-(3-methylphenyl)pentanoate
CID 66089772
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl (3R)-3-amino-3-(3-ethoxyphenyl)propanoate;hydrochloride
CID 171248203
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate
CID 159193072

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-amino-3-(3-methylphenyl)propanoate?
The IUPAC name of ethane;methyl 3-amino-3-(3-methylphenyl)propanoate (CID 143672007) is ethane;methyl 3-amino-3-(3-methylphenyl)propanoate.
What is the SMILES notation for ethane;methyl 3-amino-3-(3-methylphenyl)propanoate?
The canonical SMILES for ethane;methyl 3-amino-3-(3-methylphenyl)propanoate is CC.COC(=O)CC(N)c1cccc(C)c1.
What is the InChIKey of ethane;methyl 3-amino-3-(3-methylphenyl)propanoate?
The InChIKey is VTALVQNKZSAOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C2H6/c1-8-4-3-5-9(6-8)10(12)7-11(13)14-2;1-2/h3-6,10H,7,12H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-amino-3-(3-methylphenyl)propanoate?
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate has a molecular weight of 223.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-amino-3-(3-methylphenyl)propanoate is sourced from PubChem (CID 143672007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).