(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid

C16H20FNO2 — CID 107400021

IUPAC(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCN(CC1CCC1)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C16H20FNO2/c1-2-18(11-12-4-3-5-12)15-8-7-14(17)10-13(15)6-9-16(19)20/h6-10,12H,2-5,11H2,1H3,(H,19,20)/b9-6+
InChIKeyHXUMPSPNTUSYQN-RMKNXTFCSA-N
MW277.34 g/mol
LogP3.55
Rot. Bonds6

About (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 107400021) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
PubChem CID107400021
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCN(CC1CCC1)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C16H20FNO2/c1-2-18(11-12-4-3-5-12)15-8-7-14(17)10-13(15)6-9-16(19)20/h6-10,12H,2-5,11H2,1H3,(H,19,20)/b9-6+
InChIKeyHXUMPSPNTUSYQN-RMKNXTFCSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313075
N-(cyclobutylmethyl)-N-ethyl-2-(ethylaminomethyl)-4-fluoroaniline
CID 107399877
(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313046
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
4-[cyclobutylmethyl(ethyl)amino]-3-fluorobenzaldehyde
CID 107399466
2-(2-aminopropyl)-N-(cyclobutylmethyl)-N-ethyl-4-fluoroaniline
CID 107402451
(E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 43584816
(E)-3-[4-bromo-2-[cyclobutylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 62859731
3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 76903867
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
CID 114061882
(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43313102

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid (CID 107400021) is (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid is CCN(CC1CCC1)c1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is HXUMPSPNTUSYQN-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-2-18(11-12-4-3-5-12)15-8-7-14(17)10-13(15)6-9-16(19)20/h6-10,12H,2-5,11H2,1H3,(H,19,20)/b9-6+.
What are the key properties of (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 107400021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).