2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid

C15H21NO4 — CID 106489749

IUPAC2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(CN)(C(=O)O)C2CC2)cc1OC
InChIInChI=1S/C15H21NO4/c1-19-12-6-3-10(7-13(12)20-2)8-15(9-16,14(17)18)11-4-5-11/h3,6-7,11H,4-5,8-9,16H2,1-2H3,(H,17,18)
InChIKeyPNZMELKTVWRVRR-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.69
Rot. Bonds7

About 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid

2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 106489749) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID106489749
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(CN)(C(=O)O)C2CC2)cc1OC
InChIInChI=1S/C15H21NO4/c1-19-12-6-3-10(7-13(12)20-2)8-15(9-16,14(17)18)11-4-5-11/h3,6-7,11H,4-5,8-9,16H2,1-2H3,(H,17,18)
InChIKeyPNZMELKTVWRVRR-UHFFFAOYSA-N
XLogP1.69
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethylphenyl)propanoic acid
CID 106489743
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methoxy-5-methylphenyl)propanoate
CID 106489483
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
1-amino-3-(3,4-dimethoxyphenyl)-2-phenylpropan-2-ol
CID 57223105
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 106490199
2-[(3,4-dimethoxyphenyl)methyl]-2-ethylbutan-1-amine
CID 82111063
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid
CID 106489674
4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid
CID 79366258
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid (CID 106489749) is 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(CC(CN)(C(=O)O)C2CC2)cc1OC.
What is the InChIKey of 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is PNZMELKTVWRVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-12-6-3-10(7-13(12)20-2)8-15(9-16,14(17)18)11-4-5-11/h3,6-7,11H,4-5,8-9,16H2,1-2H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid?
2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 106489749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).