(3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine

C12H16BrNO — CID 86321972

IUPAC(3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine
SMILESCCc1cc(Br)ccc1O[C@H]1CCNC1
InChIInChI=1S/C12H16BrNO/c1-2-9-7-10(13)3-4-12(9)15-11-5-6-14-8-11/h3-4,7,11,14H,2,5-6,8H2,1H3/t11-/m0/s1
InChIKeyFFRVELDCNVEDRE-NSHDSACASA-N
MW270.17 g/mol
LogP2.75
Rot. Bonds3

About (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine

(3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine (PubChem CID 86321972) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine
PubChem CID86321972
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine
SMILESCCc1cc(Br)ccc1O[C@H]1CCNC1
InChIInChI=1S/C12H16BrNO/c1-2-9-7-10(13)3-4-12(9)15-11-5-6-14-8-11/h3-4,7,11,14H,2,5-6,8H2,1H3/t11-/m0/s1
InChIKeyFFRVELDCNVEDRE-NSHDSACASA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(4-bromo-2-propylphenoxy)pyrrolidine
CID 86322012
3-(4-bromo-2-ethylphenoxy)azetidine
CID 53409294
3-(2,4-dibromophenoxy)pyrrolidine
CID 53409181
(3S)-3-(5-bromo-2-methylphenoxy)pyrrolidine
CID 107284590
4-(2-ethyl-4-fluorophenoxy)piperidine
CID 22397525
4-(4-chloro-2-ethylphenoxy)piperidine
CID 22397478
(3R)-3-[(4-bromo-2-ethylphenoxy)methyl]piperidine
CID 86321965
(3S)-3-(4-bromo-2-methylphenoxy)piperidine
CID 26191633
(3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine
CID 86322321
(3R)-3-(4-ethyl-2-methoxyphenoxy)pyrrolidine
CID 107664998
3-(2,4-dibromophenoxy)piperidine;hydrochloride
CID 53409178
(3S)-3-(4-bromo-2-chlorophenoxy)piperidine
CID 86317840

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine?
The IUPAC name of (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine (CID 86321972) is (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine.
What is the SMILES notation for (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine?
The canonical SMILES for (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine is CCc1cc(Br)ccc1O[C@H]1CCNC1.
What is the InChIKey of (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine?
The InChIKey is FFRVELDCNVEDRE-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrNO/c1-2-9-7-10(13)3-4-12(9)15-11-5-6-14-8-11/h3-4,7,11,14H,2,5-6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine?
(3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine has a molecular weight of 270.17 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine is sourced from PubChem (CID 86321972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).