(3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol

C13H18Cl2N2O — CID 22857714

IUPAC(3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
SMILESCN[C@H](CN1CC[C@H](O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2O/c1-16-13(8-17-5-4-10(18)7-17)11-3-2-9(14)6-12(11)15/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3/t10-,13+/m0/s1
InChIKeySZLWGWRDGOKOGX-GXFFZTMASA-N
MW289.21 g/mol
LogP2.32
Rot. Bonds4

About (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol

(3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol (PubChem CID 22857714) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
PubChem CID22857714
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name(3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
SMILESCN[C@H](CN1CC[C@H](O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2O/c1-16-13(8-17-5-4-10(18)7-17)11-3-2-9(14)6-12(11)15/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3/t10-,13+/m0/s1
InChIKeySZLWGWRDGOKOGX-GXFFZTMASA-N
XLogP2.32
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol (CID 22857714) is (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol is CN[C@H](CN1CC[C@H](O)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
The InChIKey is SZLWGWRDGOKOGX-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c1-16-13(8-17-5-4-10(18)7-17)11-3-2-9(14)6-12(11)15/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3/t10-,13+/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
(3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol has a molecular weight of 289.21 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-(2,4-dichlorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 22857714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).