[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

C22H22FNO4 — CID 9288941

IUPAC[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C22H22FNO4/c1-27-20-9-5-3-6-16(20)10-13-22(26)28-15-21(25)24(18-11-12-18)14-17-7-2-4-8-19(17)23/h2-10,13,18H,11-12,14-15H2,1H3/b13-10+
InChIKeyOTMJIZOJUVAQHF-JLHYYAGUSA-N
MW383.42 g/mol
LogP3.58
Rot. Bonds8

About [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 9288941) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID9288941
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C22H22FNO4/c1-27-20-9-5-3-6-16(20)10-13-22(26)28-15-21(25)24(18-11-12-18)14-17-7-2-4-8-19(17)23/h2-10,13,18H,11-12,14-15H2,1H3/b13-10+
InChIKeyOTMJIZOJUVAQHF-JLHYYAGUSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559808
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 18198598
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541665
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 119272337
N-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 23605413
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406115
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491472
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 9288941) is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is OTMJIZOJUVAQHF-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-27-20-9-5-3-6-16(20)10-13-22(26)28-15-21(25)24(18-11-12-18)14-17-7-2-4-8-19(17)23/h2-10,13,18H,11-12,14-15H2,1H3/b13-10+.
What are the key properties of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 383.42 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9288941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).