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

C12H16ClNO — CID 86322321

IUPAC(3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine
SMILESCCc1ccc(O[C@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-2-9-3-4-12(11(13)7-9)15-10-5-6-14-8-10/h3-4,7,10,14H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyLQCLJKZYVHBAJN-JTQLQIEISA-N
MW225.72 g/mol
LogP2.64
Rot. Bonds3

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

(3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine (PubChem CID 86322321) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is (3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine
PubChem CID86322321
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name(3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine
SMILESCCc1ccc(O[C@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-2-9-3-4-12(11(13)7-9)15-10-5-6-14-8-10/h3-4,7,10,14H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyLQCLJKZYVHBAJN-JTQLQIEISA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-4-ethylphenoxy)piperidine;hydrochloride
CID 56830828
(3R)-3-(4-ethyl-2-methoxyphenoxy)pyrrolidine
CID 107664998
(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine
CID 86322289
(3R)-3-(2-chloro-4-methoxyphenoxy)pyrrolidine
CID 86322342
3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine
CID 56830812
(3S)-3-(3-ethylphenoxy)pyrrolidine
CID 26192115
4-[(2-chloro-4-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830834
3-[2-chloro-4-[(3-chloro-4-cyclopentyloxyphenyl)methyl]phenoxy]pyrrolidine;3-[4-[(4-cyclopentyloxy-3-methylphenyl)methyl]-2-methylphenoxy]pyrrolidine;methane;1-methyl-3-[2-methyl-4-[[3-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenoxy]pyrrolidine
CID 161435196
(3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine
CID 86321972
[3-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanol
CID 107743165
4-[(3-chloro-4-cyclopentyloxyphenyl)methyl]piperidine
CID 117474203
3-(2-chloro-5-methoxyphenoxy)pyrrolidine
CID 84691503

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine?
The IUPAC name of (3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine (CID 86322321) is (3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine.
What is the SMILES notation for (3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine?
The canonical SMILES for (3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine is CCc1ccc(O[C@H]2CCNC2)c(Cl)c1.
What is the InChIKey of (3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine?
The InChIKey is LQCLJKZYVHBAJN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClNO/c1-2-9-3-4-12(11(13)7-9)15-10-5-6-14-8-10/h3-4,7,10,14H,2,5-6,8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine?
(3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine has a molecular weight of 225.72 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine is sourced from PubChem (CID 86322321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).