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

C22H22FNO3 — CID 8559808

IUPAC[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C22H22FNO3/c1-16-6-2-3-7-17(16)10-13-22(26)27-15-21(25)24(19-11-12-19)14-18-8-4-5-9-20(18)23/h2-10,13,19H,11-12,14-15H2,1H3/b13-10+
InChIKeyMNUMDCCURIHZAU-JLHYYAGUSA-N
MW367.42 g/mol
LogP3.88
Rot. Bonds7

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

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 8559808) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID8559808
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C22H22FNO3/c1-16-6-2-3-7-17(16)10-13-22(26)27-15-21(25)24(19-11-12-19)14-18-8-4-5-9-20(18)23/h2-10,13,19H,11-12,14-15H2,1H3/b13-10+
InChIKeyMNUMDCCURIHZAU-JLHYYAGUSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)prop-2-enoate
CID 9288941
2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 119272337
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927485
N-cyclopropyl-2-(4-ethoxyphenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 134013750
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009853
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577346
3-(2-chlorophenyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 126801006
2-(4-chloro-3-methylphenoxy)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 55391124
N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 60666172
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406115
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849511
N-cyclopropyl-N-[(2-fluorophenyl)methyl]but-2-enamide
CID 78911608

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 8559808) is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/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-methylphenyl)prop-2-enoate?
The InChIKey is MNUMDCCURIHZAU-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-16-6-2-3-7-17(16)10-13-22(26)27-15-21(25)24(19-11-12-19)14-18-8-4-5-9-20(18)23/h2-10,13,19H,11-12,14-15H2,1H3/b13-10+.
What are the key properties of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 367.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8559808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).