(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine

C14H20ClNO — CID 66890259

IUPAC(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1ccc(Cl)cc1C)[C@H]1CCNC1
InChIInChI=1S/C14H20ClNO/c1-3-13(11-6-7-16-9-11)17-14-5-4-12(15)8-10(14)2/h4-5,8,11,13,16H,3,6-7,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyVPXWQSYFCKBSTQ-AAEUAGOBSA-N
MW253.77 g/mol
LogP3.42
Rot. Bonds4

About (3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine

(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine (PubChem CID 66890259) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine
PubChem CID66890259
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1ccc(Cl)cc1C)[C@H]1CCNC1
InChIInChI=1S/C14H20ClNO/c1-3-13(11-6-7-16-9-11)17-14-5-4-12(15)8-10(14)2/h4-5,8,11,13,16H,3,6-7,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyVPXWQSYFCKBSTQ-AAEUAGOBSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
CID 66891945
3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine
CID 66892676
3-[(1R)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
CID 66891634
(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
CID 66892286
3-[(1S)-1-(4-chloro-2,6-difluorophenoxy)propyl]pyrrolidine
CID 66889861
3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66871319
2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine
CID 77226148
3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine
CID 66891700
(3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine
CID 66848796
(3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine
CID 66848764
3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine
CID 77164058
5-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
CID 77226042

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine (CID 66890259) is (3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine is CC[C@H](Oc1ccc(Cl)cc1C)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine?
The InChIKey is VPXWQSYFCKBSTQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-13(11-6-7-16-9-11)17-14-5-4-12(15)8-10(14)2/h4-5,8,11,13,16H,3,6-7,9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine?
(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine has a molecular weight of 253.77 g/mol, XLogP of 3.42, 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-chloro-2-methylphenoxy)propyl]pyrrolidine is sourced from PubChem (CID 66890259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).