tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate

C14H20O5 — CID 101058333

IUPACtert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate
SMILESCC(C)Oc1c(C(C)C(=O)OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C14H20O5/c1-7(2)18-12-9(10(15)11(12)16)8(3)13(17)19-14(4,5)6/h7-8H,1-6H3
InChIKeyHCAASHOMEYHPSN-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.51
Rot. Bonds4

About tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate

tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate (PubChem CID 101058333) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate
PubChem CID101058333
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nametert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate
SMILESCC(C)Oc1c(C(C)C(=O)OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C14H20O5/c1-7(2)18-12-9(10(15)11(12)16)8(3)13(17)19-14(4,5)6/h7-8H,1-6H3
InChIKeyHCAASHOMEYHPSN-UHFFFAOYSA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate 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

ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 11620002
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
azane;ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061151
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
CID 174465527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate?
The IUPAC name of tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate (CID 101058333) is tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate is CC(C)Oc1c(C(C)C(=O)OC(C)(C)C)c(=O)c1=O.
What is the InChIKey of tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate?
The InChIKey is HCAASHOMEYHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-7(2)18-12-9(10(15)11(12)16)8(3)13(17)19-14(4,5)6/h7-8H,1-6H3.
What are the key properties of tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate?
tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate has a molecular weight of 268.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate is sourced from PubChem (CID 101058333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).