methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate

C20H24N2O6 — CID 8637701

IUPACmethyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCC2)cc1
InChIInChI=1S/C20H24N2O6/c1-13(18(24)22-20(26)21-16-5-3-4-6-16)28-17(23)12-9-14-7-10-15(11-8-14)19(25)27-2/h7-13,16H,3-6H2,1-2H3,(H2,21,22,24,26)/b12-9+/t13-/m1/s1
InChIKeyKMRJABRCZDKZIU-CNELAYHGSA-N
MW388.42 g/mol
LogP2.19
Rot. Bonds6

About methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (PubChem CID 8637701) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
PubChem CID8637701
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namemethyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCC2)cc1
InChIInChI=1S/C20H24N2O6/c1-13(18(24)22-20(26)21-16-5-3-4-6-16)28-17(23)12-9-14-7-10-15(11-8-14)19(25)27-2/h7-13,16H,3-6H2,1-2H3,(H2,21,22,24,26)/b12-9+/t13-/m1/s1
InChIKeyKMRJABRCZDKZIU-CNELAYHGSA-N
XLogP2.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880824
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253561
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18278824
[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
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 46658393
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938117
methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637121
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322137

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (CID 8637701) is methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCC2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is KMRJABRCZDKZIU-CNELAYHGSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-13(18(24)22-20(26)21-16-5-3-4-6-16)28-17(23)12-9-14-7-10-15(11-8-14)19(25)27-2/h7-13,16H,3-6H2,1-2H3,(H2,21,22,24,26)/b12-9+/t13-/m1/s1.
What are the key properties of methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 388.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8637701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).