tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate

C17H26O5 — CID 172822587

IUPACtert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate
SMILESCOc1ccc(CC(CO)CC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C17H26O5/c1-17(2,3)22-16(19)10-13(11-18)8-12-6-7-14(20-4)15(9-12)21-5/h6-7,9,13,18H,8,10-11H2,1-5H3
InChIKeyUKQCHMIPIOBRDN-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.59
Rot. Bonds7

About tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate

tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate (PubChem CID 172822587) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate
PubChem CID172822587
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nametert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate
SMILESCOc1ccc(CC(CO)CC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C17H26O5/c1-17(2,3)22-16(19)10-13(11-18)8-12-6-7-14(20-4)15(9-12)21-5/h6-7,9,13,18H,8,10-11H2,1-5H3
InChIKeyUKQCHMIPIOBRDN-UHFFFAOYSA-N
XLogP2.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301724
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
ethyl 2-ethoxy-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 139894773
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate?
The IUPAC name of tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate (CID 172822587) is tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate?
The canonical SMILES for tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate is COc1ccc(CC(CO)CC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate?
The InChIKey is UKQCHMIPIOBRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-17(2,3)22-16(19)10-13(11-18)8-12-6-7-14(20-4)15(9-12)21-5/h6-7,9,13,18H,8,10-11H2,1-5H3.
What are the key properties of tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate?
tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate has a molecular weight of 310.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate is sourced from PubChem (CID 172822587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).