[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate

C15H20O4 — CID 102074208

IUPAC[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](COCc2ccccc2)[C@H]1CO
InChIInChI=1S/C15H20O4/c1-11(17)19-15-7-13(14(15)8-16)10-18-9-12-5-3-2-4-6-12/h2-6,13-16H,7-10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyMGTBGZHQOZWBBV-RRFJBIMHSA-N
MW264.32 g/mol
LogP1.76
Rot. Bonds6

About [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate

[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate (PubChem CID 102074208) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
PubChem CID102074208
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](COCc2ccccc2)[C@H]1CO
InChIInChI=1S/C15H20O4/c1-11(17)19-15-7-13(14(15)8-16)10-18-9-12-5-3-2-4-6-12/h2-6,13-16H,7-10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyMGTBGZHQOZWBBV-RRFJBIMHSA-N
XLogP1.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
[(1S,2R)-2-[(E)-2-[(1R,2S)-2-(phenylmethoxymethyl)cyclopropyl]ethenyl]cyclopropyl]methanol
CID 100952584
[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate
CID 11492648
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
[(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 135013187
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 14629884
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate?
The IUPAC name of [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate (CID 102074208) is [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate.
What is the SMILES notation for [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate?
The canonical SMILES for [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate is CC(=O)O[C@@H]1C[C@@H](COCc2ccccc2)[C@H]1CO.
What is the InChIKey of [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate?
The InChIKey is MGTBGZHQOZWBBV-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(17)19-15-7-13(14(15)8-16)10-18-9-12-5-3-2-4-6-12/h2-6,13-16H,7-10H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate?
[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate has a molecular weight of 264.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate is sourced from PubChem (CID 102074208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).