chloroethane;3-propylpiperidine-3-carboxylic acid

C11H22ClNO2 — CID 158782961

IUPACchloroethane;3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCNC1.CCCl
InChIInChI=1S/C9H17NO2.C2H5Cl/c1-2-4-9(8(11)12)5-3-6-10-7-9;1-2-3/h10H,2-7H2,1H3,(H,11,12);2H2,1H3
InChIKeyIRHWYQJPEUHBAY-UHFFFAOYSA-N
MW235.75 g/mol
LogP2.49
Rot. Bonds3

About chloroethane;3-propylpiperidine-3-carboxylic acid

chloroethane;3-propylpiperidine-3-carboxylic acid (PubChem CID 158782961) has the molecular formula C11H22ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is chloroethane;3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Namechloroethane;3-propylpiperidine-3-carboxylic acid
PubChem CID158782961
Molecular FormulaC11H22ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Namechloroethane;3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCNC1.CCCl
InChIInChI=1S/C9H17NO2.C2H5Cl/c1-2-4-9(8(11)12)5-3-6-10-7-9;1-2-3/h10H,2-7H2,1H3,(H,11,12);2H2,1H3
InChIKeyIRHWYQJPEUHBAY-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-propylpiperidine-3-carboxylate
CID 56773807
1-propylcyclooctane-1-carboxylic acid
CID 80611944
1-(3-propylpiperidin-3-yl)but-3-yn-1-one
CID 116569591
3-(6-hydroxyhexyl)piperidine-3-carboxylic acid
CID 107704736
3-(aminomethyl)piperidine-3-carboxylic acid
CID 130939829
3-(4-methoxybutyl)piperidine-3-carboxylic acid
CID 104648540
1-(3-propylpiperidin-3-yl)heptan-1-one
CID 116569742
(3,4-dichlorophenyl)-(3-propylpiperidin-3-yl)methanone
CID 59744722
1-(3-methylpiperidine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63137762
(5-chlorothiophen-2-yl)-(3-propylpiperidin-3-yl)methanone
CID 116569633
N-methyl-N-propan-2-yl-3-propylpiperidine-3-carboxamide
CID 63132392
N,N-bis(prop-2-enyl)-3-propylpiperidine-3-carboxamide
CID 63132269

Frequently Asked Questions

What is the IUPAC name of chloroethane;3-propylpiperidine-3-carboxylic acid?
The IUPAC name of chloroethane;3-propylpiperidine-3-carboxylic acid (CID 158782961) is chloroethane;3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for chloroethane;3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for chloroethane;3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCNC1.CCCl.
What is the InChIKey of chloroethane;3-propylpiperidine-3-carboxylic acid?
The InChIKey is IRHWYQJPEUHBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C2H5Cl/c1-2-4-9(8(11)12)5-3-6-10-7-9;1-2-3/h10H,2-7H2,1H3,(H,11,12);2H2,1H3.
What are the key properties of chloroethane;3-propylpiperidine-3-carboxylic acid?
chloroethane;3-propylpiperidine-3-carboxylic acid has a molecular weight of 235.75 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 158782961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).