2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid

C16H21Cl2NO3 — CID 154137113

IUPAC2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid
SMILESCCCC1(C(O)c2ccc(Cl)c(Cl)c2)CCCCN1C(=O)O
InChIInChI=1S/C16H21Cl2NO3/c1-2-7-16(8-3-4-9-19(16)15(21)22)14(20)11-5-6-12(17)13(18)10-11/h5-6,10,14,20H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyMMAFSPSKPDSVIA-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.73
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid

2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid (PubChem CID 154137113) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid
PubChem CID154137113
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Name2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid
SMILESCCCC1(C(O)c2ccc(Cl)c(Cl)c2)CCCCN1C(=O)O
InChIInChI=1S/C16H21Cl2NO3/c1-2-7-16(8-3-4-9-19(16)15(21)22)14(20)11-5-6-12(17)13(18)10-11/h5-6,10,14,20H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyMMAFSPSKPDSVIA-UHFFFAOYSA-N
XLogP4.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid (CID 154137113) is 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid is CCCC1(C(O)c2ccc(Cl)c(Cl)c2)CCCCN1C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid?
The InChIKey is MMAFSPSKPDSVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-2-7-16(8-3-4-9-19(16)15(21)22)14(20)11-5-6-12(17)13(18)10-11/h5-6,10,14,20H,2-4,7-9H2,1H3,(H,21,22).
What are the key properties of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid?
2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid is sourced from PubChem (CID 154137113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).