methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate

C7H10O4 — CID 45090303

IUPACmethyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)CC(=O)O1
InChIInChI=1S/C7H10O4/c1-3-7(6(9)10-2)4-5(8)11-7/h3-4H2,1-2H3/t7-/m0/s1
InChIKeyYDEHNEMWGKAYTC-ZETCQYMHSA-N
MW158.15 g/mol
LogP0.26
Rot. Bonds2

About methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate

methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate (PubChem CID 45090303) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate
PubChem CID45090303
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)CC(=O)O1
InChIInChI=1S/C7H10O4/c1-3-7(6(9)10-2)4-5(8)11-7/h3-4H2,1-2H3/t7-/m0/s1
InChIKeyYDEHNEMWGKAYTC-ZETCQYMHSA-N
XLogP0.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-methoxy-3-oxocyclobutane-1-carboxylate
CID 165989144
Acetic acid 2-acetyl-2,3-dimethyl-4-oxo-oxetan-3-yl ester
CID 363028
Methyl 2-methyl-4-oxooxetane-2-carboxylate
CID 75089214
Tert-butyl 2-methyl-4-oxooxetane-2-carboxylate
CID 146570372
tert-butyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 168962003
methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate
CID 45090012
methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate
CID 101150298
ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate
CID 101150299
(4S)-4-acetyl-4-ethyloxetan-2-one
CID 130621924
methyl (2R)-2-ethyl-4-oxo-3-trimethylsilyloxetane-2-carboxylate
CID 134894264
Dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate
CID 146166300
methyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 171975699

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate?
The IUPAC name of methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate (CID 45090303) is methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate?
The canonical SMILES for methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate is CC[C@@]1(C(=O)OC)CC(=O)O1.
What is the InChIKey of methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate?
The InChIKey is YDEHNEMWGKAYTC-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-7(6(9)10-2)4-5(8)11-7/h3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate?
methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate has a molecular weight of 158.15 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 45090303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).