2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid

C16H23NO5 — CID 70225779

IUPAC2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
SMILESCOc1cccc([C@H](O)C2CCN(CC(=O)O)CC2)c1OC
InChIInChI=1S/C16H23NO5/c1-21-13-5-3-4-12(16(13)22-2)15(20)11-6-8-17(9-7-11)10-14(18)19/h3-5,11,15,20H,6-10H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyUHFXASXFLIKHBQ-OAHLLOKOSA-N
MW309.36 g/mol
LogP1.53
Rot. Bonds6

About 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid

2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid (PubChem CID 70225779) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
PubChem CID70225779
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
SMILESCOc1cccc([C@H](O)C2CCN(CC(=O)O)CC2)c1OC
InChIInChI=1S/C16H23NO5/c1-21-13-5-3-4-12(16(13)22-2)15(20)11-6-8-17(9-7-11)10-14(18)19/h3-5,11,15,20H,6-10H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyUHFXASXFLIKHBQ-OAHLLOKOSA-N
XLogP1.53
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid (CID 70225779) is 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid is COc1cccc([C@H](O)C2CCN(CC(=O)O)CC2)c1OC.
What is the InChIKey of 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid?
The InChIKey is UHFXASXFLIKHBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23NO5/c1-21-13-5-3-4-12(16(13)22-2)15(20)11-6-8-17(9-7-11)10-14(18)19/h3-5,11,15,20H,6-10H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid?
2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid has a molecular weight of 309.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70225779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).