3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

C17H22FNO2 — CID 79700506

IUPAC3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCCCN(Cc1cc(F)cc(C=CC(=O)O)c1)CC1CC1
InChIInChI=1S/C17H22FNO2/c1-2-7-19(11-13-3-4-13)12-15-8-14(5-6-17(20)21)9-16(18)10-15/h5-6,8-10,13H,2-4,7,11-12H2,1H3,(H,20,21)
InChIKeyNHYAEHQUGYIZCU-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.55
Rot. Bonds8

About 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 79700506) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID79700506
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCCCN(Cc1cc(F)cc(C=CC(=O)O)c1)CC1CC1
InChIInChI=1S/C17H22FNO2/c1-2-7-19(11-13-3-4-13)12-15-8-14(5-6-17(20)21)9-16(18)10-15/h5-6,8-10,13H,2-4,7,11-12H2,1H3,(H,20,21)
InChIKeyNHYAEHQUGYIZCU-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (CID 79700506) is 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is CCCN(Cc1cc(F)cc(C=CC(=O)O)c1)CC1CC1.
What is the InChIKey of 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is NHYAEHQUGYIZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-2-7-19(11-13-3-4-13)12-15-8-14(5-6-17(20)21)9-16(18)10-15/h5-6,8-10,13H,2-4,7,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79700506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).