3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine

C15H20ClNO — CID 117418775

IUPAC3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine
SMILESClc1cc(C2CCNC2)ccc1C1CCOCC1
InChIInChI=1S/C15H20ClNO/c16-15-9-12(13-3-6-17-10-13)1-2-14(15)11-4-7-18-8-5-11/h1-2,9,11,13,17H,3-8,10H2
InChIKeyPCWDPHORKSWHMN-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.31
Rot. Bonds2

About 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine

3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine (PubChem CID 117418775) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine
PubChem CID117418775
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine
SMILESClc1cc(C2CCNC2)ccc1C1CCOCC1
InChIInChI=1S/C15H20ClNO/c16-15-9-12(13-3-6-17-10-13)1-2-14(15)11-4-7-18-8-5-11/h1-2,9,11,13,17H,3-8,10H2
InChIKeyPCWDPHORKSWHMN-UHFFFAOYSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine?
The IUPAC name of 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine (CID 117418775) is 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine.
What is the SMILES notation for 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine?
The canonical SMILES for 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine is Clc1cc(C2CCNC2)ccc1C1CCOCC1.
What is the InChIKey of 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine?
The InChIKey is PCWDPHORKSWHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c16-15-9-12(13-3-6-17-10-13)1-2-14(15)11-4-7-18-8-5-11/h1-2,9,11,13,17H,3-8,10H2.
What are the key properties of 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine?
3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine has a molecular weight of 265.78 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine is sourced from PubChem (CID 117418775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).