(3S)-3-(3,5-dimethylphenoxy)pyrrolidine

C12H17NO — CID 26192104

IUPAC(3S)-3-(3,5-dimethylphenoxy)pyrrolidine
SMILESCc1cc(C)cc(O[C@H]2CCNC2)c1
InChIInChI=1S/C12H17NO/c1-9-5-10(2)7-12(6-9)14-11-3-4-13-8-11/h5-7,11,13H,3-4,8H2,1-2H3/t11-/m0/s1
InChIKeyLLHBTDHTSIXRDY-NSHDSACASA-N
MW191.27 g/mol
LogP2.04
Rot. Bonds2

About (3S)-3-(3,5-dimethylphenoxy)pyrrolidine

(3S)-3-(3,5-dimethylphenoxy)pyrrolidine (PubChem CID 26192104) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethylphenoxy)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethylphenoxy)pyrrolidine
PubChem CID26192104
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3S)-3-(3,5-dimethylphenoxy)pyrrolidine
SMILESCc1cc(C)cc(O[C@H]2CCNC2)c1
InChIInChI=1S/C12H17NO/c1-9-5-10(2)7-12(6-9)14-11-3-4-13-8-11/h5-7,11,13H,3-4,8H2,1-2H3/t11-/m0/s1
InChIKeyLLHBTDHTSIXRDY-NSHDSACASA-N
XLogP2.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride
CID 46735722
4-(3,5-dimethylphenoxy)piperidine
CID 20735339
3-(3,5-dimethylphenoxy)azepane
CID 82019169
3-(3-methylphenoxy)pyrrolidine
CID 18337170
(3R)-3-(3-methylphenoxy)pyrrolidine
CID 24795651
3-(3-methyl-5-nitrophenoxy)pyrrolidine
CID 112649692
3-(4-methylphenoxy)pyrrolidine
CID 18337173
3-(2,4,6-trimethylphenoxy)pyrrolidine
CID 83532626
6-methyl-4-pyrrolidin-3-yloxypyran-2-one
CID 72716697
3-(3-methyl-5-nitrophenoxy)piperidine
CID 112649701
3-(3,4,5-trimethylphenoxy)piperidine
CID 91468136
(3S)-3-(4-chloro-3-methylphenoxy)pyrrolidine
CID 86314613

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethylphenoxy)pyrrolidine?
The IUPAC name of (3S)-3-(3,5-dimethylphenoxy)pyrrolidine (CID 26192104) is (3S)-3-(3,5-dimethylphenoxy)pyrrolidine.
What is the SMILES notation for (3S)-3-(3,5-dimethylphenoxy)pyrrolidine?
The canonical SMILES for (3S)-3-(3,5-dimethylphenoxy)pyrrolidine is Cc1cc(C)cc(O[C@H]2CCNC2)c1.
What is the InChIKey of (3S)-3-(3,5-dimethylphenoxy)pyrrolidine?
The InChIKey is LLHBTDHTSIXRDY-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-10(2)7-12(6-9)14-11-3-4-13-8-11/h5-7,11,13H,3-4,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethylphenoxy)pyrrolidine?
(3S)-3-(3,5-dimethylphenoxy)pyrrolidine has a molecular weight of 191.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethylphenoxy)pyrrolidine is sourced from PubChem (CID 26192104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).