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

C16H23Cl2NO2 — CID 142749278

IUPAC2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride
SMILESCCCCC(C(=O)O)[C@@H]1CCN(c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C16H22ClNO2.ClH/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);1H/t12-,15?;/m1./s1
InChIKeyIYICKQCYTNUCIU-DJDUHJHYSA-N
MW332.27 g/mol
LogP4.48
Rot. Bonds6

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

2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride (PubChem CID 142749278) has the molecular formula C16H23Cl2NO2 and a molecular weight of 332.27 g/mol. Its IUPAC name is 2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride
PubChem CID142749278
Molecular FormulaC16H23Cl2NO2
Molecular Weight332.27 g/mol
Exact Mass331.11
IUPAC Name2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride
SMILESCCCCC(C(=O)O)[C@@H]1CCN(c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C16H22ClNO2.ClH/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);1H/t12-,15?;/m1./s1
InChIKeyIYICKQCYTNUCIU-DJDUHJHYSA-N
XLogP4.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride?
The IUPAC name of 2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride (CID 142749278) is 2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride?
The canonical SMILES for 2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride is CCCCC(C(=O)O)[C@@H]1CCN(c2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of 2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride?
The InChIKey is IYICKQCYTNUCIU-DJDUHJHYSA-N. The full InChI is InChI=1S/C16H22ClNO2.ClH/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);1H/t12-,15?;/m1./s1.
What are the key properties of 2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride?
2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride has a molecular weight of 332.27 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride is sourced from PubChem (CID 142749278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).