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

C13H16Cl2N2O3 — CID 165397484

IUPACN-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NC[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl2N2O3/c14-8-1-2-10(19)12(13(8)15)9-3-7(4-16-9)5-17-11(20)6-18/h1-2,7,9,16,18-19H,3-6H2,(H,17,20)/t7-,9-/m1/s1
InChIKeyHNPVWYKXWLWHGZ-VXNVDRBHSA-N
MW319.19 g/mol
LogP1.46
Rot. Bonds4

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

N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide (PubChem CID 165397484) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide
PubChem CID165397484
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC NameN-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NC[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl2N2O3/c14-8-1-2-10(19)12(13(8)15)9-3-7(4-16-9)5-17-11(20)6-18/h1-2,7,9,16,18-19H,3-6H2,(H,17,20)/t7-,9-/m1/s1
InChIKeyHNPVWYKXWLWHGZ-VXNVDRBHSA-N
XLogP1.46
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 51.46
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 N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide?
The IUPAC name of N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide (CID 165397484) is N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide?
The canonical SMILES for N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide is O=C(CO)NC[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1.
What is the InChIKey of N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide?
The InChIKey is HNPVWYKXWLWHGZ-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-8-1-2-10(19)12(13(8)15)9-3-7(4-16-9)5-17-11(20)6-18/h1-2,7,9,16,18-19H,3-6H2,(H,17,20)/t7-,9-/m1/s1.
What are the key properties of N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide?
N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide has a molecular weight of 319.19 g/mol, XLogP of 1.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 165397484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).