(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine

C15H21ClFNO — CID 66892688

IUPAC(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)C[C@@H](Oc1cccc(Cl)c1F)[C@H]1CCNC1
InChIInChI=1S/C15H21ClFNO/c1-10(2)8-14(11-6-7-18-9-11)19-13-5-3-4-12(16)15(13)17/h3-5,10-11,14,18H,6-9H2,1-2H3/t11-,14+/m0/s1
InChIKeyFUOZTCBGWANJGL-SMDDNHRTSA-N
MW285.79 g/mol
LogP3.88
Rot. Bonds5

About (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine

(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine (PubChem CID 66892688) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
PubChem CID66892688
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)C[C@@H](Oc1cccc(Cl)c1F)[C@H]1CCNC1
InChIInChI=1S/C15H21ClFNO/c1-10(2)8-14(11-6-7-18-9-11)19-13-5-3-4-12(16)15(13)17/h3-5,10-11,14,18H,6-9H2,1-2H3/t11-,14+/m0/s1
InChIKeyFUOZTCBGWANJGL-SMDDNHRTSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
CID 77163909
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine
CID 66891122
(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892178
(3S)-3-[(1S)-1-(3-chloro-2,6-difluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848802
3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66871319
1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone
CID 66892309
3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
CID 66848829
(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
CID 66892158
3-[(1R)-1-(3-chloro-2-methylphenoxy)-2-ethylsulfanylethyl]pyrrolidine
CID 66859931
(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892236
(3R)-3-[(1S)-1-[3-chloro-2-(trifluoromethyl)phenoxy]butyl]pyrrolidine
CID 66892340
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)-2-propan-2-yloxyethyl]pyrrolidine
CID 66860095

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine (CID 66892688) is (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine is CC(C)C[C@@H](Oc1cccc(Cl)c1F)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The InChIKey is FUOZTCBGWANJGL-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-10(2)8-14(11-6-7-18-9-11)19-13-5-3-4-12(16)15(13)17/h3-5,10-11,14,18H,6-9H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine has a molecular weight of 285.79 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine is sourced from PubChem (CID 66892688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).