methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate

C13H16O3 — CID 129406904

IUPACmethyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](O)CC2CC2)cc1
InChIInChI=1S/C13H16O3/c1-16-13(15)11-6-4-10(5-7-11)12(14)8-9-2-3-9/h4-7,9,12,14H,2-3,8H2,1H3/t12-/m1/s1
InChIKeyFORTUDDXCHVETJ-GFCCVEGCSA-N
MW220.27 g/mol
LogP2.31
Rot. Bonds4

About methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate

methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate (PubChem CID 129406904) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
PubChem CID129406904
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](O)CC2CC2)cc1
InChIInChI=1S/C13H16O3/c1-16-13(15)11-6-4-10(5-7-11)12(14)8-9-2-3-9/h4-7,9,12,14H,2-3,8H2,1H3/t12-/m1/s1
InChIKeyFORTUDDXCHVETJ-GFCCVEGCSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 4-[(R)-amino(cyclopentyl)methyl]benzoate
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methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride
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cyclohexylmethanediol;4-methoxycarbonylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate (CID 129406904) is methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate is COC(=O)c1ccc([C@H](O)CC2CC2)cc1.
What is the InChIKey of methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate?
The InChIKey is FORTUDDXCHVETJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-13(15)11-6-4-10(5-7-11)12(14)8-9-2-3-9/h4-7,9,12,14H,2-3,8H2,1H3/t12-/m1/s1.
What are the key properties of methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate?
methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate is sourced from PubChem (CID 129406904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).