methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

C19H27N3O4 — CID 146233226

IUPACmethyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCn1cc(CO[C@@H](c2ccc(C)c(CO)c2)C(C)(C)C(=O)OC)nn1
InChIInChI=1S/C19H27N3O4/c1-6-22-10-16(20-21-22)12-26-17(19(3,4)18(24)25-5)14-8-7-13(2)15(9-14)11-23/h7-10,17,23H,6,11-12H2,1-5H3/t17-/m0/s1
InChIKeyHMPKJVVURQCBPZ-KRWDZBQOSA-N
MW361.44 g/mol
LogP2.56
Rot. Bonds8

About methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 146233226) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID146233226
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namemethyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCn1cc(CO[C@@H](c2ccc(C)c(CO)c2)C(C)(C)C(=O)OC)nn1
InChIInChI=1S/C19H27N3O4/c1-6-22-10-16(20-21-22)12-26-17(19(3,4)18(24)25-5)14-8-7-13(2)15(9-14)11-23/h7-10,17,23H,6,11-12H2,1-5H3/t17-/m0/s1
InChIKeyHMPKJVVURQCBPZ-KRWDZBQOSA-N
XLogP2.56
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 146233226) is methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is CCn1cc(CO[C@@H](c2ccc(C)c(CO)c2)C(C)(C)C(=O)OC)nn1.
What is the InChIKey of methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is HMPKJVVURQCBPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-6-22-10-16(20-21-22)12-26-17(19(3,4)18(24)25-5)14-8-7-13(2)15(9-14)11-23/h7-10,17,23H,6,11-12H2,1-5H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 361.44 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146233226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).