tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate

C20H28ClNO4 — CID 101194895

IUPACtert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate
SMILESCCOC(=O)CC(N/C(=C/C(=O)OC(C)(C)C)CC)c1cccc(Cl)c1
InChIInChI=1S/C20H28ClNO4/c1-6-16(12-19(24)26-20(3,4)5)22-17(13-18(23)25-7-2)14-9-8-10-15(21)11-14/h8-12,17,22H,6-7,13H2,1-5H3/b16-12+
InChIKeyFYAOPRDPBKPXFY-FOWTUZBSSA-N
MW381.90 g/mol
LogP4.56
Rot. Bonds8

About tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate

tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate (PubChem CID 101194895) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate
PubChem CID101194895
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Nametert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate
SMILESCCOC(=O)CC(N/C(=C/C(=O)OC(C)(C)C)CC)c1cccc(Cl)c1
InChIInChI=1S/C20H28ClNO4/c1-6-16(12-19(24)26-20(3,4)5)22-17(13-18(23)25-7-2)14-9-8-10-15(21)11-14/h8-12,17,22H,6-7,13H2,1-5H3/b16-12+
InChIKeyFYAOPRDPBKPXFY-FOWTUZBSSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate?
The IUPAC name of tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate (CID 101194895) is tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate is CCOC(=O)CC(N/C(=C/C(=O)OC(C)(C)C)CC)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate?
The InChIKey is FYAOPRDPBKPXFY-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H28ClNO4/c1-6-16(12-19(24)26-20(3,4)5)22-17(13-18(23)25-7-2)14-9-8-10-15(21)11-14/h8-12,17,22H,6-7,13H2,1-5H3/b16-12+.
What are the key properties of tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate?
tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate has a molecular weight of 381.90 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[[1-(3-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]pent-2-enoate is sourced from PubChem (CID 101194895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).