1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid

C16H23NO4 — CID 65068460

IUPAC1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C16H23NO4/c1-2-6-16(15(20)21)7-3-8-17(11-16)10-12-4-5-13(18)14(19)9-12/h4-5,9,18-19H,2-3,6-8,10-11H2,1H3,(H,20,21)
InChIKeyQRMUGXUTVGBTNA-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.56
Rot. Bonds5

About 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid

1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 65068460) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID65068460
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C16H23NO4/c1-2-6-16(15(20)21)7-3-8-17(11-16)10-12-4-5-13(18)14(19)9-12/h4-5,9,18-19H,2-3,6-8,10-11H2,1H3,(H,20,21)
InChIKeyQRMUGXUTVGBTNA-UHFFFAOYSA-N
XLogP2.56
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936
1-(furan-3-ylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 65068552
(3R)-3-propyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 97115296
1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148676
1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55166742
1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 104800382
1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068611
1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140602
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81156835
1-[(4-bromo-3-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81440690
1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 106865244

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid (CID 65068460) is 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(Cc2ccc(O)c(O)c2)C1.
What is the InChIKey of 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is QRMUGXUTVGBTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-6-16(15(20)21)7-3-8-17(11-16)10-12-4-5-13(18)14(19)9-12/h4-5,9,18-19H,2-3,6-8,10-11H2,1H3,(H,20,21).
What are the key properties of 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65068460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).