tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate

C17H18ClNO3 — CID 58602378

IUPACtert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(=O)/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-17(2,3)22-16(21)19-14-8-9-15(20)13(14)10-11-4-6-12(18)7-5-11/h4-10,14H,1-3H3,(H,19,21)/b13-10+
InChIKeyJSUJBEUWGGTPDC-JLHYYAGUSA-N
MW319.79 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate

tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate (PubChem CID 58602378) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate
PubChem CID58602378
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Nametert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(=O)/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-17(2,3)22-16(21)19-14-8-9-15(20)13(14)10-11-4-6-12(18)7-5-11/h4-10,14H,1-3H3,(H,19,21)/b13-10+
InChIKeyJSUJBEUWGGTPDC-JLHYYAGUSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.76
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

1,1-Dimethylethyl N-[1-(4-chlorobenzoyl)-2-methylpropyl]carbamate
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tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate
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Tert-butyl N-[2-(4-chlorophenyl)ethyl]carbamate
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tert-butyl N-[4-(4-chlorophenyl)-3-fluoro-3-methyl-4-oxobutan-2-yl]carbamate
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(2-methyl-3-oxobutan-2-yl) N-[2-(4-chlorophenyl)ethyl]carbamate
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tert-butyl N-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate
CID 23642780
tert-butyl N-[(1S)-1-(4-chlorophenyl)-3-oxobutyl]carbamate
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tert-butyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate
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tert-butyl N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]carbamate
CID 122377512
tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate
CID 135011430
tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate
CID 135054133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate (CID 58602378) is tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=CC(=O)/C1=C/c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate?
The InChIKey is JSUJBEUWGGTPDC-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-17(2,3)22-16(21)19-14-8-9-15(20)13(14)10-11-4-6-12(18)7-5-11/h4-10,14H,1-3H3,(H,19,21)/b13-10+.
What are the key properties of tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate?
tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate has a molecular weight of 319.79 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 58602378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).