3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid

C16H23NO3 — CID 140995821

IUPAC3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid
SMILESC[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C16H23NO3/c1-12-11-17(8-6-15(19)20)9-7-16(12,2)13-4-3-5-14(18)10-13/h3-5,10,12,18H,6-9,11H2,1-2H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyLWJSDUSABZLIKQ-BLLLJJGKSA-N
MW277.36 g/mol
LogP2.47
Rot. Bonds4

About 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid

3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid (PubChem CID 140995821) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid
PubChem CID140995821
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid
SMILESC[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C16H23NO3/c1-12-11-17(8-6-15(19)20)9-7-16(12,2)13-4-3-5-14(18)10-13/h3-5,10,12,18H,6-9,11H2,1-2H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyLWJSDUSABZLIKQ-BLLLJJGKSA-N
XLogP2.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid (CID 140995821) is 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid is C[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid?
The InChIKey is LWJSDUSABZLIKQ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-11-17(8-6-15(19)20)9-7-16(12,2)13-4-3-5-14(18)10-13/h3-5,10,12,18H,6-9,11H2,1-2H3,(H,19,20)/t12-,16+/m0/s1.
What are the key properties of 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid?
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 140995821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).