2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide

C15H20Cl2N2O3 — CID 165397520

IUPAC2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)CC1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C15H20Cl2N2O3/c1-19(4-5-20)13(22)7-9-6-11(18-8-9)14-12(21)3-2-10(16)15(14)17/h2-3,9,11,18,20-21H,4-8H2,1H3/t9?,11-/m1/s1
InChIKeyUNVSEPISRZPDQB-HCCKASOXSA-N
MW347.24 g/mol
LogP2.19
Rot. Bonds5

About 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide

2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 165397520) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID165397520
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Name2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)CC1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C15H20Cl2N2O3/c1-19(4-5-20)13(22)7-9-6-11(18-8-9)14-12(21)3-2-10(16)15(14)17/h2-3,9,11,18,20-21H,4-8H2,1H3/t9?,11-/m1/s1
InChIKeyUNVSEPISRZPDQB-HCCKASOXSA-N
XLogP2.19
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide (CID 165397520) is 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide is CN(CCO)C(=O)CC1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1.
What is the InChIKey of 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is UNVSEPISRZPDQB-HCCKASOXSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3/c1-19(4-5-20)13(22)7-9-6-11(18-8-9)14-12(21)3-2-10(16)15(14)17/h2-3,9,11,18,20-21H,4-8H2,1H3/t9?,11-/m1/s1.
What are the key properties of 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 347.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 165397520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).