tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate

C20H24O5 — CID 102078612

IUPACtert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C/C=C/C[C@@]1(C(=O)OC(C)(C)C)Cc2ccccc2C1=O
InChIInChI=1S/C20H24O5/c1-19(2,3)25-18(23)20(12-8-7-11-16(21)24-4)13-14-9-5-6-10-15(14)17(20)22/h5-10H,11-13H2,1-4H3/b8-7+/t20-/m1/s1
InChIKeyVRBBLJWTVSAZBP-AQKVLALTSA-N
MW344.41 g/mol
LogP3.26
Rot. Bonds5

About tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate

tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102078612) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID102078612
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Nametert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C/C=C/C[C@@]1(C(=O)OC(C)(C)C)Cc2ccccc2C1=O
InChIInChI=1S/C20H24O5/c1-19(2,3)25-18(23)20(12-8-7-11-16(21)24-4)13-14-9-5-6-10-15(14)17(20)22/h5-10H,11-13H2,1-4H3/b8-7+/t20-/m1/s1
InChIKeyVRBBLJWTVSAZBP-AQKVLALTSA-N
XLogP3.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate
CID 6713288
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
CID 122381333
methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 177400727
methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
CID 134973026
tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 102166533
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate
CID 132937271
methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 24894847

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate (CID 102078612) is tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate is COC(=O)C/C=C/C[C@@]1(C(=O)OC(C)(C)C)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is VRBBLJWTVSAZBP-AQKVLALTSA-N. The full InChI is InChI=1S/C20H24O5/c1-19(2,3)25-18(23)20(12-8-7-11-16(21)24-4)13-14-9-5-6-10-15(14)17(20)22/h5-10H,11-13H2,1-4H3/b8-7+/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102078612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).