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

C23H27NO4 — CID 4011675

IUPAC1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(c2ccc3c(c2)OCO3)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H27NO4/c1-15(2)16-5-7-17(8-6-16)22(24-11-3-4-19(13-24)23(25)26)18-9-10-20-21(12-18)28-14-27-20/h5-10,12,15,19,22H,3-4,11,13-14H2,1-2H3,(H,25,26)
InChIKeyXIHOSFDNIFLGHL-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.42
Rot. Bonds5

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

1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4011675) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4011675
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(c2ccc3c(c2)OCO3)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H27NO4/c1-15(2)16-5-7-17(8-6-16)22(24-11-3-4-19(13-24)23(25)26)18-9-10-20-21(12-18)28-14-27-20/h5-10,12,15,19,22H,3-4,11,13-14H2,1-2H3,(H,25,26)
InChIKeyXIHOSFDNIFLGHL-UHFFFAOYSA-N
XLogP4.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3953430
1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid
CID 4663085
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5009193
1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[(4-propan-2-ylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4595447
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 84756626

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid (CID 4011675) is 1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid is CC(C)c1ccc(C(c2ccc3c(c2)OCO3)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is XIHOSFDNIFLGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15(2)16-5-7-17(8-6-16)22(24-11-3-4-19(13-24)23(25)26)18-9-10-20-21(12-18)28-14-27-20/h5-10,12,15,19,22H,3-4,11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4011675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).