[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C20H26ClNO5 — CID 7804800

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N2CCCC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H26ClNO5/c1-13(2)26-19-16(21)11-15(12-17(19)25-4)7-8-18(23)27-14(3)20(24)22-9-5-6-10-22/h7-8,11-14H,5-6,9-10H2,1-4H3/b8-7+/t14-/m0/s1
InChIKeyXLJVYQSGDUIYIB-NPQIQWPPSA-N
MW395.88 g/mol
LogP3.70
Rot. Bonds7

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 7804800) has the molecular formula C20H26ClNO5 and a molecular weight of 395.88 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID7804800
Molecular FormulaC20H26ClNO5
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N2CCCC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H26ClNO5/c1-13(2)26-19-16(21)11-15(12-17(19)25-4)7-8-18(23)27-14(3)20(24)22-9-5-6-10-22/h7-8,11-14H,5-6,9-10H2,1-4H3/b8-7+/t14-/m0/s1
InChIKeyXLJVYQSGDUIYIB-NPQIQWPPSA-N
XLogP3.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 18207415
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8972042
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75981533
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 75981658
[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804818
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804850
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804775
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8942077
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804778
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605244

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 7804800) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N2CCCC2)cc(Cl)c1OC(C)C.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is XLJVYQSGDUIYIB-NPQIQWPPSA-N. The full InChI is InChI=1S/C20H26ClNO5/c1-13(2)26-19-16(21)11-15(12-17(19)25-4)7-8-18(23)27-14(3)20(24)22-9-5-6-10-22/h7-8,11-14H,5-6,9-10H2,1-4H3/b8-7+/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 395.88 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 7804800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).