benzyl 2-(methoxymethyl)oxirane-2-carboxylate

C12H14O4 — CID 134309660

IUPACbenzyl 2-(methoxymethyl)oxirane-2-carboxylate
SMILESCOCC1(C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C12H14O4/c1-14-8-12(9-16-12)11(13)15-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyBVLXEOITSUSECS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.15
Rot. Bonds5

About benzyl 2-(methoxymethyl)oxirane-2-carboxylate

benzyl 2-(methoxymethyl)oxirane-2-carboxylate (PubChem CID 134309660) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is benzyl 2-(methoxymethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(methoxymethyl)oxirane-2-carboxylate
PubChem CID134309660
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namebenzyl 2-(methoxymethyl)oxirane-2-carboxylate
SMILESCOCC1(C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C12H14O4/c1-14-8-12(9-16-12)11(13)15-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyBVLXEOITSUSECS-UHFFFAOYSA-N
XLogP1.15
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
benzyl acetate
CID 8785
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
2-O-benzyl 1-O-methyl 2-hydroxypiperidine-1,2-dicarboxylate
CID 139654801
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl acetate;carbamic acid
CID 159542161
methoxymethylbenzene;methyl acetate
CID 54330728

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(methoxymethyl)oxirane-2-carboxylate?
The IUPAC name of benzyl 2-(methoxymethyl)oxirane-2-carboxylate (CID 134309660) is benzyl 2-(methoxymethyl)oxirane-2-carboxylate.
What is the SMILES notation for benzyl 2-(methoxymethyl)oxirane-2-carboxylate?
The canonical SMILES for benzyl 2-(methoxymethyl)oxirane-2-carboxylate is COCC1(C(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl 2-(methoxymethyl)oxirane-2-carboxylate?
The InChIKey is BVLXEOITSUSECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-14-8-12(9-16-12)11(13)15-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of benzyl 2-(methoxymethyl)oxirane-2-carboxylate?
benzyl 2-(methoxymethyl)oxirane-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(methoxymethyl)oxirane-2-carboxylate is sourced from PubChem (CID 134309660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).