1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C23H27NO7 — CID 3996456

IUPAC1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccc3c(c2)OCO3)N2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H27NO7/c1-27-19-11-15(12-20(28-2)22(19)29-3)21(24-9-5-4-6-16(24)23(25)26)14-7-8-17-18(10-14)31-13-30-17/h7-8,10-12,16,21H,4-6,9,13H2,1-3H3,(H,25,26)
InChIKeyYOTYYVFBFFJCKY-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.47
Rot. Bonds7

About 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3996456) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3996456
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccc3c(c2)OCO3)N2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H27NO7/c1-27-19-11-15(12-20(28-2)22(19)29-3)21(24-9-5-4-6-16(24)23(25)26)14-7-8-17-18(10-14)31-13-30-17/h7-8,10-12,16,21H,4-6,9,13H2,1-3H3,(H,25,26)
InChIKeyYOTYYVFBFFJCKY-UHFFFAOYSA-N
XLogP3.47
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134
1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3995939
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4303213
1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
CID 4527685
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(3-bromophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3911548
1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3309289
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3996456) is 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(C(c2ccc3c(c2)OCO3)N2CCCCC2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is YOTYYVFBFFJCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-27-19-11-15(12-20(28-2)22(19)29-3)21(24-9-5-4-6-16(24)23(25)26)14-7-8-17-18(10-14)31-13-30-17/h7-8,10-12,16,21H,4-6,9,13H2,1-3H3,(H,25,26).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3996456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).