methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate

C8H12O4 — CID 171975699

IUPACmethyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)[C@H]1C(C)C
InChIInChI=1S/C8H12O4/c1-4(2)5-6(8(10)11-3)12-7(5)9/h4-6H,1-3H3/t5-,6+/m0/s1
InChIKeyHKLQVNQDYREDFD-NTSWFWBYSA-N
MW172.18 g/mol
LogP0.36
Rot. Bonds2

About methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate

methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate (PubChem CID 171975699) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate
PubChem CID171975699
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)[C@H]1C(C)C
InChIInChI=1S/C8H12O4/c1-4(2)5-6(8(10)11-3)12-7(5)9/h4-6H,1-3H3/t5-,6+/m0/s1
InChIKeyHKLQVNQDYREDFD-NTSWFWBYSA-N
XLogP0.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.36
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
(2R,3S)-3-[(1S)-1-methylpropyl]-4-oxooxetane-2-carboxylic acid
CID 11378764
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-yloxetane-2-carboxylate
CID 101150299
ethyl (2R)-4-oxo-2-propan-2-yl-3-trimethylsilyloxetane-2-carboxylate
CID 134894265

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate (CID 171975699) is methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate is COC(=O)[C@@H]1OC(=O)[C@H]1C(C)C.
What is the InChIKey of methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate?
The InChIKey is HKLQVNQDYREDFD-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4(2)5-6(8(10)11-3)12-7(5)9/h4-6H,1-3H3/t5-,6+/m0/s1.
What are the key properties of methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate?
methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate is sourced from PubChem (CID 171975699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).