(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine

C14H20ClNO — CID 66892158

IUPAC(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
SMILESCCC[C@@H](Oc1ccccc1Cl)[C@H]1CCNC1
InChIInChI=1S/C14H20ClNO/c1-2-5-13(11-8-9-16-10-11)17-14-7-4-3-6-12(14)15/h3-4,6-7,11,13,16H,2,5,8-10H2,1H3/t11-,13+/m0/s1
InChIKeyUOQDMFOFNFUDHW-WCQYABFASA-N
MW253.77 g/mol
LogP3.50
Rot. Bonds5

About (3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine

(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine (PubChem CID 66892158) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
PubChem CID66892158
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
SMILESCCC[C@@H](Oc1ccccc1Cl)[C@H]1CCNC1
InChIInChI=1S/C14H20ClNO/c1-2-5-13(11-8-9-16-10-11)17-14-7-4-3-6-12(14)15/h3-4,6-7,11,13,16H,2,5,8-10H2,1H3/t11-,13+/m0/s1
InChIKeyUOQDMFOFNFUDHW-WCQYABFASA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine (CID 66892158) is (3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine is CCC[C@@H](Oc1ccccc1Cl)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine?
The InChIKey is UOQDMFOFNFUDHW-WCQYABFASA-N. The full InChI is InChI=1S/C14H20ClNO/c1-2-5-13(11-8-9-16-10-11)17-14-7-4-3-6-12(14)15/h3-4,6-7,11,13,16H,2,5,8-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine?
(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine has a molecular weight of 253.77 g/mol, XLogP of 3.50, 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-(2-chlorophenoxy)butyl]pyrrolidine is sourced from PubChem (CID 66892158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).