(3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine

C17H16Cl3NO — CID 71562715

IUPAC(3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine
SMILESClc1cc(Cl)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIInChI=1S/C17H16Cl3NO/c18-13-8-14(19)16(20)15(9-13)22-17(12-6-7-21-10-12)11-4-2-1-3-5-11/h1-5,8-9,12,17,21H,6-7,10H2/t12-,17-/m1/s1
InChIKeyOIMUKKZXUMOQAB-SJKOYZFVSA-N
MW356.68 g/mol
LogP5.38
Rot. Bonds4

About (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine

(3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine (PubChem CID 71562715) has the molecular formula C17H16Cl3NO and a molecular weight of 356.68 g/mol. Its IUPAC name is (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine
PubChem CID71562715
Molecular FormulaC17H16Cl3NO
Molecular Weight356.68 g/mol
Exact Mass355.03
IUPAC Name(3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine
SMILESClc1cc(Cl)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIInChI=1S/C17H16Cl3NO/c18-13-8-14(19)16(20)15(9-13)22-17(12-6-7-21-10-12)11-4-2-1-3-5-11/h1-5,8-9,12,17,21H,6-7,10H2/t12-,17-/m1/s1
InChIKeyOIMUKKZXUMOQAB-SJKOYZFVSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.68
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine
CID 75057732
3,5-dichloro-2-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]pyridine
CID 66752614
3,5-dichloro-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
CID 66753028
2,6-dichloro-3-[(R)-phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
CID 87135499
(3S)-3-[(R)-(2-methylphenoxy)-phenylmethyl]pyrrolidine
CID 71562371
(3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine
CID 66924540
3-[(2-chloro-6-fluoro-3-methylphenoxy)-phenylmethyl]pyrrolidine
CID 76807736
5-chloro-3-methyl-2-[(R)-phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
CID 59544002
2,4-dichloro-3,5-difluoro-6-[(S)-phenyl(pyrrolidin-3-yl)methoxy]pyridine
CID 87135446
(3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine
CID 66924710
2-fluoro-3-[phenyl-[(3R)-pyrrolidin-3-yl]methoxy]pyridine
CID 66752141
3,5-dichloro-2,4-difluoro-6-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]pyridine
CID 66752545

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine?
The IUPAC name of (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine (CID 71562715) is (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine?
The canonical SMILES for (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine is Clc1cc(Cl)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1.
What is the InChIKey of (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine?
The InChIKey is OIMUKKZXUMOQAB-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H16Cl3NO/c18-13-8-14(19)16(20)15(9-13)22-17(12-6-7-21-10-12)11-4-2-1-3-5-11/h1-5,8-9,12,17,21H,6-7,10H2/t12-,17-/m1/s1.
What are the key properties of (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine?
(3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine has a molecular weight of 356.68 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-phenyl-(2,3,5-trichlorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 71562715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).