1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine

C16H22ClNO — CID 141428111

IUPAC1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine
SMILESClc1cccc(OC[C@@H]2CC[C@@H]2CN2CCCC2)c1
InChIInChI=1S/C16H22ClNO/c17-15-4-3-5-16(10-15)19-12-14-7-6-13(14)11-18-8-1-2-9-18/h3-5,10,13-14H,1-2,6-9,11-12H2/t13-,14+/m1/s1
InChIKeyHJSBQIKHAGBTNG-KGLIPLIRSA-N
MW279.81 g/mol
LogP3.84
Rot. Bonds5

About 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine

1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine (PubChem CID 141428111) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine
PubChem CID141428111
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine
SMILESClc1cccc(OC[C@@H]2CC[C@@H]2CN2CCCC2)c1
InChIInChI=1S/C16H22ClNO/c17-15-4-3-5-16(10-15)19-12-14-7-6-13(14)11-18-8-1-2-9-18/h3-5,10,13-14H,1-2,6-9,11-12H2/t13-,14+/m1/s1
InChIKeyHJSBQIKHAGBTNG-KGLIPLIRSA-N
XLogP3.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine?
The IUPAC name of 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine (CID 141428111) is 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine is Clc1cccc(OC[C@@H]2CC[C@@H]2CN2CCCC2)c1.
What is the InChIKey of 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine?
The InChIKey is HJSBQIKHAGBTNG-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22ClNO/c17-15-4-3-5-16(10-15)19-12-14-7-6-13(14)11-18-8-1-2-9-18/h3-5,10,13-14H,1-2,6-9,11-12H2/t13-,14+/m1/s1.
What are the key properties of 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine?
1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine has a molecular weight of 279.81 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine is sourced from PubChem (CID 141428111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).