benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate

C11H12O4 — CID 130249482

IUPACbenzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@]1(CO)CO1
InChIInChI=1S/C11H12O4/c12-7-11(8-15-11)10(13)14-6-9-4-2-1-3-5-9/h1-5,12H,6-8H2/t11-/m0/s1
InChIKeyVNIBSVBKGHUGGJ-NSHDSACASA-N
MW208.21 g/mol
LogP0.49
Rot. Bonds4

About benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate

benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate (PubChem CID 130249482) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
PubChem CID130249482
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namebenzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@]1(CO)CO1
InChIInChI=1S/C11H12O4/c12-7-11(8-15-11)10(13)14-6-9-4-2-1-3-5-9/h1-5,12H,6-8H2/t11-/m0/s1
InChIKeyVNIBSVBKGHUGGJ-NSHDSACASA-N
XLogP0.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
benzyl acetate
CID 8785
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
CID 101205282
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
CID 174906307
CID 174906307
benzyl (4S)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 132551094
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
benzyl (4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-4-carboxylate
CID 11529058

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate?
The IUPAC name of benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate (CID 130249482) is benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate?
The canonical SMILES for benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate is O=C(OCc1ccccc1)[C@]1(CO)CO1.
What is the InChIKey of benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate?
The InChIKey is VNIBSVBKGHUGGJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H12O4/c12-7-11(8-15-11)10(13)14-6-9-4-2-1-3-5-9/h1-5,12H,6-8H2/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate?
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate is sourced from PubChem (CID 130249482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).