(3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride

C14H21Cl2NO — CID 56602587

IUPAC(3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride
SMILESCC(C)[C@H](Oc1ccc(Cl)cc1)[C@H]1CCNC1.Cl
InChIInChI=1S/C14H20ClNO.ClH/c1-10(2)14(11-7-8-16-9-11)17-13-5-3-12(15)4-6-13;/h3-6,10-11,14,16H,7-9H2,1-2H3;1H/t11-,14-;/m0./s1
InChIKeyOANPGKPBZVQFLJ-XCBLFTOQSA-N
MW290.23 g/mol
LogP3.77
Rot. Bonds4

About (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride

(3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride (PubChem CID 56602587) has the molecular formula C14H21Cl2NO and a molecular weight of 290.23 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride
PubChem CID56602587
Molecular FormulaC14H21Cl2NO
Molecular Weight290.23 g/mol
Exact Mass289.10
IUPAC Name(3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride
SMILESCC(C)[C@H](Oc1ccc(Cl)cc1)[C@H]1CCNC1.Cl
InChIInChI=1S/C14H20ClNO.ClH/c1-10(2)14(11-7-8-16-9-11)17-13-5-3-12(15)4-6-13;/h3-6,10-11,14,16H,7-9H2,1-2H3;1H/t11-,14-;/m0./s1
InChIKeyOANPGKPBZVQFLJ-XCBLFTOQSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-2-methylpropyl]pyrrolidine
CID 66854507
3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine
CID 66848899
4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile
CID 68968804
3-[(1S)-1-(3-fluorophenoxy)-2-methylpropyl]pyrrolidine
CID 66848319
1-[4-(2-hydroxy-1-pyrrolidin-3-ylpropoxy)phenyl]ethanone
CID 67557072
3-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine
CID 66848683
2-(4-chlorophenoxy)-1-pyrrolidin-3-ylethanol
CID 117237460
3-(4-chlorophenoxy)-2-pyrrolidin-3-ylpropan-1-amine
CID 117237962
(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66889324
(3R)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66848895
(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892236
3-[1-(4-methylphenoxy)propyl]pyrrolidine
CID 173284733

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride?
The IUPAC name of (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride (CID 56602587) is (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride.
What is the SMILES notation for (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride?
The canonical SMILES for (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride is CC(C)[C@H](Oc1ccc(Cl)cc1)[C@H]1CCNC1.Cl.
What is the InChIKey of (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride?
The InChIKey is OANPGKPBZVQFLJ-XCBLFTOQSA-N. The full InChI is InChI=1S/C14H20ClNO.ClH/c1-10(2)14(11-7-8-16-9-11)17-13-5-3-12(15)4-6-13;/h3-6,10-11,14,16H,7-9H2,1-2H3;1H/t11-,14-;/m0./s1.
What are the key properties of (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride?
(3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride has a molecular weight of 290.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-(4-chlorophenoxy)-2-methylpropyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 56602587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).