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

C14H18Cl2N2O3 — CID 165397526

IUPAC2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(CC1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1)NCCO
InChIInChI=1S/C14H18Cl2N2O3/c15-9-1-2-11(20)13(14(9)16)10-5-8(7-18-10)6-12(21)17-3-4-19/h1-2,8,10,18-20H,3-7H2,(H,17,21)/t8?,10-/m1/s1
InChIKeyPITHCYWQRJYOEE-LHIURRSHSA-N
MW333.22 g/mol
LogP1.85
Rot. Bonds5

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

2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 165397526) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID165397526
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(CC1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1)NCCO
InChIInChI=1S/C14H18Cl2N2O3/c15-9-1-2-11(20)13(14(9)16)10-5-8(7-18-10)6-12(21)17-3-4-19/h1-2,8,10,18-20H,3-7H2,(H,17,21)/t8?,10-/m1/s1
InChIKeyPITHCYWQRJYOEE-LHIURRSHSA-N
XLogP1.85
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.85
H-Bond Donors ≤ 54
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)acetamide?
The IUPAC name of 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide (CID 165397526) is 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide is O=C(CC1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1)NCCO.
What is the InChIKey of 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is PITHCYWQRJYOEE-LHIURRSHSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c15-9-1-2-11(20)13(14(9)16)10-5-8(7-18-10)6-12(21)17-3-4-19/h1-2,8,10,18-20H,3-7H2,(H,17,21)/t8?,10-/m1/s1.
What are the key properties of 2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide?
2-[(5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 333.22 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 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)acetamide is sourced from PubChem (CID 165397526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).