2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid

C15H20FNO3 — CID 106490199

IUPAC2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(CN)(CC2CC2)C(=O)O)cc1F
InChIInChI=1S/C15H20FNO3/c1-20-13-5-4-11(6-12(13)16)8-15(9-17,14(18)19)7-10-2-3-10/h4-6,10H,2-3,7-9,17H2,1H3,(H,18,19)
InChIKeyKNJCXFMTDGLLFR-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.21
Rot. Bonds7

About 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid

2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid (PubChem CID 106490199) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
PubChem CID106490199
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(CN)(CC2CC2)C(=O)O)cc1F
InChIInChI=1S/C15H20FNO3/c1-20-13-5-4-11(6-12(13)16)8-15(9-17,14(18)19)7-10-2-3-10/h4-6,10H,2-3,7-9,17H2,1H3,(H,18,19)
InChIKeyKNJCXFMTDGLLFR-UHFFFAOYSA-N
XLogP2.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propan-1-ol
CID 106506836
2-(aminomethyl)-2-[(4-tert-butylphenyl)methyl]-3-cyclopropylpropanoic acid
CID 106490159
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate
CID 106489996
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 106506240
2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid
CID 106489749
1-(cyclopropylmethylamino)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116557505
N-(4-aminocyclohexyl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 119474491
2-(aminomethyl)-2-ethyl-1-(3-fluoro-4-methoxyphenyl)butan-1-one
CID 116603784
2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 112566865
(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine
CID 79008622

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid (CID 106490199) is 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid is COc1ccc(CC(CN)(CC2CC2)C(=O)O)cc1F.
What is the InChIKey of 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is KNJCXFMTDGLLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-20-13-5-4-11(6-12(13)16)8-15(9-17,14(18)19)7-10-2-3-10/h4-6,10H,2-3,7-9,17H2,1H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 106490199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).