ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate

C16H22FNO2 — CID 106490301

IUPACethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CN)(CC1CCC1)c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-2-20-15(19)16(11-18,10-12-5-3-6-12)13-7-4-8-14(17)9-13/h4,7-9,12H,2-3,5-6,10-11,18H2,1H3
InChIKeyXOURKQQZILRESL-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate

ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate (PubChem CID 106490301) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
PubChem CID106490301
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Nameethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CN)(CC1CCC1)c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-2-20-15(19)16(11-18,10-12-5-3-6-12)13-7-4-8-14(17)9-13/h4,7-9,12H,2-3,5-6,10-11,18H2,1H3
InChIKeyXOURKQQZILRESL-UHFFFAOYSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 106490266
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
ethyl 2-(aminomethyl)-3-cyclopropyl-2-(3,5-difluorophenyl)propanoate
CID 106490318
2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoic acid
CID 106490422
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)butanoate
CID 114871991
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate
CID 106509500
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid
CID 103974834

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate (CID 106490301) is ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate is CCOC(=O)C(CN)(CC1CCC1)c1cccc(F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate?
The InChIKey is XOURKQQZILRESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-2-20-15(19)16(11-18,10-12-5-3-6-12)13-7-4-8-14(17)9-13/h4,7-9,12H,2-3,5-6,10-11,18H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate?
ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate has a molecular weight of 279.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate is sourced from PubChem (CID 106490301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).