(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine

C11H13Cl2NO — CID 86320973

IUPAC(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
SMILESClc1ccc(OC[C@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO/c12-9-1-2-11(10(13)5-9)15-7-8-3-4-14-6-8/h1-2,5,8,14H,3-4,6-7H2/t8-/m0/s1
InChIKeyHIHZRVLMCOGOFI-QMMMGPOBSA-N
MW246.14 g/mol
LogP2.98
Rot. Bonds3

About (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine

(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine (PubChem CID 86320973) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
PubChem CID86320973
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC Name(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
SMILESClc1ccc(OC[C@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO/c12-9-1-2-11(10(13)5-9)15-7-8-3-4-14-6-8/h1-2,5,8,14H,3-4,6-7H2/t8-/m0/s1
InChIKeyHIHZRVLMCOGOFI-QMMMGPOBSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
CID 86320986
(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
CID 86320408
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671
(3R)-3-[[2-[(2R)-butan-2-yl]-4-chlorophenoxy]methyl]pyrrolidine
CID 86320445
3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine
CID 56830487
(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
3-[(3-chlorophenoxy)methyl]pyrrolidine
CID 56830207
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine
CID 164888662
4-[(2-chloro-4-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830834
3-[(2-bromo-4-chlorophenoxy)methyl]azetidine
CID 24902414
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride
CID 164888661

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine (CID 86320973) is (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine is Clc1ccc(OC[C@H]2CCNC2)c(Cl)c1.
What is the InChIKey of (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine?
The InChIKey is HIHZRVLMCOGOFI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c12-9-1-2-11(10(13)5-9)15-7-8-3-4-14-6-8/h1-2,5,8,14H,3-4,6-7H2/t8-/m0/s1.
What are the key properties of (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine?
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine has a molecular weight of 246.14 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 86320973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).