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

C23H27NO6 — CID 5007134

IUPAC1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc3c(c2)OCO3)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C23H27NO6/c1-3-28-18-9-7-15(12-20(18)27-2)22(24-11-5-4-6-17(24)23(25)26)16-8-10-19-21(13-16)30-14-29-19/h7-10,12-13,17,22H,3-6,11,14H2,1-2H3,(H,25,26)
InChIKeyPQSWIXHJKLETOQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.85
Rot. Bonds7

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

1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5007134) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5007134
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc3c(c2)OCO3)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C23H27NO6/c1-3-28-18-9-7-15(12-20(18)27-2)22(24-11-5-4-6-17(24)23(25)26)16-8-10-19-21(13-16)30-14-29-19/h7-10,12-13,17,22H,3-6,11,14H2,1-2H3,(H,25,26)
InChIKeyPQSWIXHJKLETOQ-UHFFFAOYSA-N
XLogP3.85
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3996456
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3607159
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800
1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3995939
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5007134) is 1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(C(c2ccc3c(c2)OCO3)N2CCCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is PQSWIXHJKLETOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-3-28-18-9-7-15(12-20(18)27-2)22(24-11-5-4-6-17(24)23(25)26)16-8-10-19-21(13-16)30-14-29-19/h7-10,12-13,17,22H,3-6,11,14H2,1-2H3,(H,25,26).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5007134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).