ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate

C16H22FNO2 — CID 106490280

IUPACethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
SMILESCCOC(=O)C(CN)(CCC1CC1)c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-2-20-15(19)16(11-18,9-8-12-6-7-12)13-4-3-5-14(17)10-13/h3-5,10,12H,2,6-9,11,18H2,1H3
InChIKeyXOXVMSCSAQRWMP-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.78
Rot. Bonds7

About ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate

ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate (PubChem CID 106490280) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
PubChem CID106490280
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Nameethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
SMILESCCOC(=O)C(CN)(CCC1CC1)c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-2-20-15(19)16(11-18,9-8-12-6-7-12)13-4-3-5-14(17)10-13/h3-5,10,12H,2,6-9,11,18H2,1H3
InChIKeyXOXVMSCSAQRWMP-UHFFFAOYSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
CID 106490301
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
ethyl 2-(aminomethyl)-3-cyclopropyl-2-(3,5-difluorophenyl)propanoate
CID 106490318
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)butanoate
CID 114871991
2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoic acid
CID 106490422
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate?
The IUPAC name of ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate (CID 106490280) is ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate is CCOC(=O)C(CN)(CCC1CC1)c1cccc(F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate?
The InChIKey is XOXVMSCSAQRWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-2-20-15(19)16(11-18,9-8-12-6-7-12)13-4-3-5-14(17)10-13/h3-5,10,12H,2,6-9,11,18H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate?
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate has a molecular weight of 279.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate is sourced from PubChem (CID 106490280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).