(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine

C13H17Cl2NO — CID 66892286

IUPAC(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1cc(Cl)cc(Cl)c1)[C@H]1CCNC1
InChIInChI=1S/C13H17Cl2NO/c1-2-13(9-3-4-16-8-9)17-12-6-10(14)5-11(15)7-12/h5-7,9,13,16H,2-4,8H2,1H3/t9-,13-/m0/s1
InChIKeyYAKBGBSOBKXHHH-ZANVPECISA-N
MW274.19 g/mol
LogP3.76
Rot. Bonds4

About (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine

(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine (PubChem CID 66892286) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
PubChem CID66892286
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1cc(Cl)cc(Cl)c1)[C@H]1CCNC1
InChIInChI=1S/C13H17Cl2NO/c1-2-13(9-3-4-16-8-9)17-12-6-10(14)5-11(15)7-12/h5-7,9,13,16H,2-4,8H2,1H3/t9-,13-/m0/s1
InChIKeyYAKBGBSOBKXHHH-ZANVPECISA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine (CID 66892286) is (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine is CC[C@H](Oc1cc(Cl)cc(Cl)c1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine?
The InChIKey is YAKBGBSOBKXHHH-ZANVPECISA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-2-13(9-3-4-16-8-9)17-12-6-10(14)5-11(15)7-12/h5-7,9,13,16H,2-4,8H2,1H3/t9-,13-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine?
(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine has a molecular weight of 274.19 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 66892286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).