methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate

C14H14O4 — CID 12031311

IUPACmethyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
SMILESCOC(=O)C12CC1(COC(=O)c1ccccc1)C2
InChIInChI=1S/C14H14O4/c1-17-12(16)14-7-13(14,8-14)9-18-11(15)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyNXVKKRLMGDKQRV-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.80
Rot. Bonds4

About methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate

methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate (PubChem CID 12031311) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
PubChem CID12031311
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
SMILESCOC(=O)C12CC1(COC(=O)c1ccccc1)C2
InChIInChI=1S/C14H14O4/c1-17-12(16)14-7-13(14,8-14)9-18-11(15)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyNXVKKRLMGDKQRV-UHFFFAOYSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylcyclopropyl)methyl benzoate
CID 10465127
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
CID 172688243
CID 172688243
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
methyl 4-benzoyloxy-1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 5282357
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
[4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate
CID 129115997
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
azane;2-methoxyethyl benzoate
CID 174560204
(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
CID 14186980

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate?
The IUPAC name of methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate (CID 12031311) is methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate.
What is the SMILES notation for methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate?
The canonical SMILES for methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate is COC(=O)C12CC1(COC(=O)c1ccccc1)C2.
What is the InChIKey of methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate?
The InChIKey is NXVKKRLMGDKQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-12(16)14-7-13(14,8-14)9-18-11(15)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate?
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate is sourced from PubChem (CID 12031311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).