methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate

C9H14O4 — CID 171975700

IUPACmethyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate
SMILESCC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5(2)6-7(9(11)12-3)13-8(6)10/h5-7H,4H2,1-3H3/t5-,6-,7+/m0/s1
InChIKeyKDLLRODSJUENDR-LYFYHCNISA-N
MW186.21 g/mol
LogP0.75
Rot. Bonds3

About methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate

methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate (PubChem CID 171975700) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate
PubChem CID171975700
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate
SMILESCC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5(2)6-7(9(11)12-3)13-8(6)10/h5-7H,4H2,1-3H3/t5-,6-,7+/m0/s1
InChIKeyKDLLRODSJUENDR-LYFYHCNISA-N
XLogP0.75
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 ≤ 50.75
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate (CID 171975700) is methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate is CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate?
The InChIKey is KDLLRODSJUENDR-LYFYHCNISA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5(2)6-7(9(11)12-3)13-8(6)10/h5-7H,4H2,1-3H3/t5-,6-,7+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate?
methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 171975700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).