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

C14H20ClNO2 — CID 123688675

IUPAC(3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine
SMILESCOC[C@H](Oc1ccc(C)cc1Cl)[C@H]1CCNC1
InChIInChI=1S/C14H20ClNO2/c1-10-3-4-13(12(15)7-10)18-14(9-17-2)11-5-6-16-8-11/h3-4,7,11,14,16H,5-6,8-9H2,1-2H3/t11-,14-/m0/s1
InChIKeyIBLBRIMOYOFJJR-FZMZJTMJSA-N
MW269.77 g/mol
LogP2.65
Rot. Bonds5

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

(3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine (PubChem CID 123688675) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine
PubChem CID123688675
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine
SMILESCOC[C@H](Oc1ccc(C)cc1Cl)[C@H]1CCNC1
InChIInChI=1S/C14H20ClNO2/c1-10-3-4-13(12(15)7-10)18-14(9-17-2)11-5-6-16-8-11/h3-4,7,11,14,16H,5-6,8-9H2,1-2H3/t11-,14-/m0/s1
InChIKeyIBLBRIMOYOFJJR-FZMZJTMJSA-N
XLogP2.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine (CID 123688675) is (3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine is COC[C@H](Oc1ccc(C)cc1Cl)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine?
The InChIKey is IBLBRIMOYOFJJR-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10-3-4-13(12(15)7-10)18-14(9-17-2)11-5-6-16-8-11/h3-4,7,11,14,16H,5-6,8-9H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine?
(3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine has a molecular weight of 269.77 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine is sourced from PubChem (CID 123688675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).