tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate

C15H21IO5 — CID 101417121

IUPACtert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C(I)=C\[C@@]1(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C15H21IO5/c1-5-20-12(18)10(16)9-15(8-6-7-11(15)17)13(19)21-14(2,3)4/h9H,5-8H2,1-4H3/b10-9+/t15-/m0/s1
InChIKeyJCPBUACLXMFFBA-FEAKQIBJSA-N
MW408.23 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate

tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 101417121) has the molecular formula C15H21IO5 and a molecular weight of 408.23 g/mol. Its IUPAC name is tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID101417121
Molecular FormulaC15H21IO5
Molecular Weight408.23 g/mol
Exact Mass408.04
IUPAC Nametert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C(I)=C\[C@@]1(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C15H21IO5/c1-5-20-12(18)10(16)9-15(8-6-7-11(15)17)13(19)21-14(2,3)4/h9H,5-8H2,1-4H3/b10-9+/t15-/m0/s1
InChIKeyJCPBUACLXMFFBA-FEAKQIBJSA-N
XLogP2.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832
methyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10777311
ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 15852445
tert-butyl (1S)-2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 102285310
tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 102285311
methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 135013916
Cyclopentanecarboxylic acid,1-(4-ethoxy-4-oxo-2-butenyl)-2-oxo-, ethyl ester
CID 5376365
ethyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
CID 10084382
ethyl 1-[(Z)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
CID 10468232
1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
CID 139703529
Ethyl 1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)-2-oxocyclopentane-1-carboxylate
CID 228872
ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 5354890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate (CID 101417121) is tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)/C(I)=C\[C@@]1(C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is JCPBUACLXMFFBA-FEAKQIBJSA-N. The full InChI is InChI=1S/C15H21IO5/c1-5-20-12(18)10(16)9-15(8-6-7-11(15)17)13(19)21-14(2,3)4/h9H,5-8H2,1-4H3/b10-9+/t15-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate?
tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 408.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 101417121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).