ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate

C9H14O4 — CID 101150299

IUPACethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-4-12-8(11)9(6(2)3)5-7(10)13-9/h6H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyKBBJZTBWDUPTLJ-SECBINFHSA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds3

About ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate

ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate (PubChem CID 101150299) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate
PubChem CID101150299
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-4-12-8(11)9(6(2)3)5-7(10)13-9/h6H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyKBBJZTBWDUPTLJ-SECBINFHSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.89
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

(2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylic acid
CID 168962013
Acetic acid 2-acetyl-2,3-dimethyl-4-oxo-oxetan-3-yl ester
CID 363028
(2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid
CID 168962086
2-Oxetanecarboxylic acid, 3-methyl-4-oxo-, 1,1-dimethylethyl ester, (2R,3S)-
CID 72696059
3-Isopropyl-4-oxo-2-oxetanecarboxylic acid
CID 163184744
tert-butyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 168962003
1,1-Dimethylethyl (2R,3S)-3-((1S)-1-methylpropyl)-4-oxo-2-oxetanecarboxylate
CID 11333649
methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate
CID 45090303
methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate
CID 101150298
ethyl (2R)-4-oxo-2-propan-2-yl-3-trimethylsilyloxetane-2-carboxylate
CID 134894265
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 ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate?
The IUPAC name of ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate (CID 101150299) is ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate.
What is the SMILES notation for ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate?
The canonical SMILES for ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate is CCOC(=O)[C@]1(C(C)C)CC(=O)O1.
What is the InChIKey of ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate?
The InChIKey is KBBJZTBWDUPTLJ-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-12-8(11)9(6(2)3)5-7(10)13-9/h6H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate?
ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate is sourced from PubChem (CID 101150299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).