ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate

C14H19ClO3 — CID 62396786

IUPACethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClO3/c1-4-18-14(17)12(9(2)3)13(16)10-6-5-7-11(15)8-10/h5-9,12-13,16H,4H2,1-3H3
InChIKeyIEOJLDRKGPDDHY-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.21
Rot. Bonds5

About ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate

ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 62396786) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID62396786
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Nameethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClO3/c1-4-18-14(17)12(9(2)3)13(16)10-6-5-7-11(15)8-10/h5-9,12-13,16H,4H2,1-3H3
InChIKeyIEOJLDRKGPDDHY-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 86593310
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62398794
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate (CID 62396786) is ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate is CCOC(=O)C(C(C)C)C(O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is IEOJLDRKGPDDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-4-18-14(17)12(9(2)3)13(16)10-6-5-7-11(15)8-10/h5-9,12-13,16H,4H2,1-3H3.
What are the key properties of ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate?
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 270.76 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 62396786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).