3-O-tert-butyl 1-O-thiophen-3-yl propanedioate

C11H14O4S — CID 159299934

IUPAC3-O-tert-butyl 1-O-thiophen-3-yl propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)Oc1ccsc1
InChIInChI=1S/C11H14O4S/c1-11(2,3)15-10(13)6-9(12)14-8-4-5-16-7-8/h4-5,7H,6H2,1-3H3
InChIKeyLBEYVKSLSBONOF-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.39
Rot. Bonds3

About 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate

3-O-tert-butyl 1-O-thiophen-3-yl propanedioate (PubChem CID 159299934) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-thiophen-3-yl propanedioate
PubChem CID159299934
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-O-tert-butyl 1-O-thiophen-3-yl propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)Oc1ccsc1
InChIInChI=1S/C11H14O4S/c1-11(2,3)15-10(13)6-9(12)14-8-4-5-16-7-8/h4-5,7H,6H2,1-3H3
InChIKeyLBEYVKSLSBONOF-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium;hydride;thiophen-3-yl acetate
CID 175236484
tert-butyl N-thiophen-3-ylcarbamate
CID 736476
bis(4-tert-butylphenyl) propanedioate
CID 56991121
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl N-(2-methoxy-1-thiophen-3-ylethyl)carbamate
CID 135134684
tert-butyl (3R)-3-hydroxy-4-methyl-3-(2-thiophen-3-ylethyl)pentanoate
CID 10891867
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
CID 129366888
methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate
CID 66097243
tert-butyl N-[3-(thiophen-3-ylmethylamino)cyclobutyl]carbamate
CID 80562080
tert-butyl 2-thiophen-3-ylprop-2-enoate
CID 139626969
tert-butyl 4-(3-thiophen-3-ylanilino)butanoate
CID 57155065
4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate
CID 160740389

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate (CID 159299934) is 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate is CC(C)(C)OC(=O)CC(=O)Oc1ccsc1.
What is the InChIKey of 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate?
The InChIKey is LBEYVKSLSBONOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-11(2,3)15-10(13)6-9(12)14-8-4-5-16-7-8/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate?
3-O-tert-butyl 1-O-thiophen-3-yl propanedioate has a molecular weight of 242.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-thiophen-3-yl propanedioate is sourced from PubChem (CID 159299934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).