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

C16H23NO4 — CID 62689773

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc(CN2CCCC(CC(=O)O)C2)cc1OC
InChIInChI=1S/C16H23NO4/c1-20-14-6-5-13(8-15(14)21-2)11-17-7-3-4-12(10-17)9-16(18)19/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,18,19)
InChIKeyZFAPYMVEBBGCBU-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.39
Rot. Bonds6

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

2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid (PubChem CID 62689773) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
PubChem CID62689773
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc(CN2CCCC(CC(=O)O)C2)cc1OC
InChIInChI=1S/C16H23NO4/c1-20-14-6-5-13(8-15(14)21-2)11-17-7-3-4-12(10-17)9-16(18)19/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,18,19)
InChIKeyZFAPYMVEBBGCBU-UHFFFAOYSA-N
XLogP2.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 80680131
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
2-[2-methoxy-4-[[(3R)-3-methoxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 125443053
3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83980735
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
CID 65059942
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid (CID 62689773) is 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid is COc1ccc(CN2CCCC(CC(=O)O)C2)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid?
The InChIKey is ZFAPYMVEBBGCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-14-6-5-13(8-15(14)21-2)11-17-7-3-4-12(10-17)9-16(18)19/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid?
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 62689773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).