[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C21H22ClNO3 — CID 7518789

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCCC[C@H](NC(=O)COC(=O)/C=C/c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H22ClNO3/c1-2-8-19(17-10-4-3-5-11-17)23-20(24)15-26-21(25)14-13-16-9-6-7-12-18(16)22/h3-7,9-14,19H,2,8,15H2,1H3,(H,23,24)/b14-13+/t19-/m0/s1
InChIKeyZRGVTWXKQWYOIR-KQDNUWKFSA-N
MW371.86 g/mol
LogP4.55
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 7518789) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID7518789
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCCC[C@H](NC(=O)COC(=O)/C=C/c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H22ClNO3/c1-2-8-19(17-10-4-3-5-11-17)23-20(24)15-26-21(25)14-13-16-9-6-7-12-18(16)22/h3-7,9-14,19H,2,8,15H2,1H3,(H,23,24)/b14-13+/t19-/m0/s1
InChIKeyZRGVTWXKQWYOIR-KQDNUWKFSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550476
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8674007
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(2-chlorophenoxy)acetate
CID 7519105
[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2-chlorophenoxy)acetate
CID 55366701
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7787075
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7787083
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515900
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7516791

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 7518789) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is CCC[C@H](NC(=O)COC(=O)/C=C/c1ccccc1Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is ZRGVTWXKQWYOIR-KQDNUWKFSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-2-8-19(17-10-4-3-5-11-17)23-20(24)15-26-21(25)14-13-16-9-6-7-12-18(16)22/h3-7,9-14,19H,2,8,15H2,1H3,(H,23,24)/b14-13+/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 371.86 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7518789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).