[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C19H22ClFN2O4 — CID 7880824

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H22ClFN2O4/c1-12(18(25)23-19(26)22-14-5-3-2-4-6-14)27-17(24)10-8-13-7-9-16(21)15(20)11-13/h7-12,14H,2-6H2,1H3,(H2,22,23,25,26)/b10-8+/t12-/m0/s1
InChIKeyHSLBMIBJULKQRH-OANVXVOSSA-N
MW396.85 g/mol
LogP3.58
Rot. Bonds5

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880824) has the molecular formula C19H22ClFN2O4 and a molecular weight of 396.85 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880824
Molecular FormulaC19H22ClFN2O4
Molecular Weight396.85 g/mol
Exact Mass396.13
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H22ClFN2O4/c1-12(18(25)23-19(26)22-14-5-3-2-4-6-14)27-17(24)10-8-13-7-9-16(21)15(20)11-13/h7-12,14H,2-6H2,1H3,(H2,22,23,25,26)/b10-8+/t12-/m0/s1
InChIKeyHSLBMIBJULKQRH-OANVXVOSSA-N
XLogP3.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate with MolForge

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740508
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935540
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 46658393
methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637701
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253561
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955162
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880754
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955180
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 55424053
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880824) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is HSLBMIBJULKQRH-OANVXVOSSA-N. The full InChI is InChI=1S/C19H22ClFN2O4/c1-12(18(25)23-19(26)22-14-5-3-2-4-6-14)27-17(24)10-8-13-7-9-16(21)15(20)11-13/h7-12,14H,2-6H2,1H3,(H2,22,23,25,26)/b10-8+/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 396.85 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).