2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid

C16H22ClNO2 — CID 142749397

IUPAC2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO2/c1-2-3-4-15(16(19)20)12-9-10-18(11-12)14-7-5-13(17)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyPVNWQDABMASXSN-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.06
Rot. Bonds6

About 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid

2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid (PubChem CID 142749397) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
PubChem CID142749397
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO2/c1-2-3-4-15(16(19)20)12-9-10-18(11-12)14-7-5-13(17)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyPVNWQDABMASXSN-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride
CID 142749278
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-1-amine
CID 83981414
2-(1-propylpiperidin-4-yl)hexanoic acid
CID 142749143
2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride
CID 142749137
2-(1-methylpiperidin-4-yl)hexanoic acid
CID 174928941
2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride
CID 142749248
3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 83981421
5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid
CID 13078635
2-cyclobutylhexanoic acid
CID 102568246
(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid
CID 59441072
[(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide
CID 161052174
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylpiperidine-1-carboxamide
CID 166217219

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid (CID 142749397) is 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid is CCCCC(C(=O)O)C1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid?
The InChIKey is PVNWQDABMASXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-3-4-15(16(19)20)12-9-10-18(11-12)14-7-5-13(17)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid?
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid has a molecular weight of 295.81 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid is sourced from PubChem (CID 142749397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).