methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate

C15H20O3 — CID 62395110

IUPACmethyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate
SMILESCCC(C(=O)OC)C(O)(c1ccccc1)C1CC1
InChIInChI=1S/C15H20O3/c1-3-13(14(16)18-2)15(17,12-9-10-12)11-7-5-4-6-8-11/h4-8,12-13,17H,3,9-10H2,1-2H3
InChIKeyNBPCRUSFRAGEHL-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.48
Rot. Bonds5

About methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate

methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate (PubChem CID 62395110) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate
PubChem CID62395110
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate
SMILESCCC(C(=O)OC)C(O)(c1ccccc1)C1CC1
InChIInChI=1S/C15H20O3/c1-3-13(14(16)18-2)15(17,12-9-10-12)11-7-5-4-6-8-11/h4-8,12-13,17H,3,9-10H2,1-2H3
InChIKeyNBPCRUSFRAGEHL-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-cyclopropyl-3-hydroxy-2-methyl-3-phenylpropanoate
CID 62393481
methyl 2-ethyl-3-hydroxy-3-phenylpentanoate
CID 62394588
methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
methyl 3-cyclopropyl-2-ethyl-3-hydroxybutanoate
CID 62394744
5-O-ethyl 1-O-methyl (2S,3S)-2-ethyl-3-hydroxy-3-phenylpentanedioate
CID 11716297
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate
CID 114834429
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394404
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate?
The IUPAC name of methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate (CID 62395110) is methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate.
What is the SMILES notation for methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate?
The canonical SMILES for methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate is CCC(C(=O)OC)C(O)(c1ccccc1)C1CC1.
What is the InChIKey of methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate?
The InChIKey is NBPCRUSFRAGEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-13(14(16)18-2)15(17,12-9-10-12)11-7-5-4-6-8-11/h4-8,12-13,17H,3,9-10H2,1-2H3.
What are the key properties of methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate?
methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate has a molecular weight of 248.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropyl-hydroxy-phenylmethyl)butanoate is sourced from PubChem (CID 62395110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).