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

C13H16Cl2N2O2 — CID 165397497

IUPAC2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl2N2O2/c1-16-11(19)5-7-4-9(17-6-7)12-10(18)3-2-8(14)13(12)15/h2-3,7,9,17-18H,4-6H2,1H3,(H,16,19)/t7-,9+/m0/s1
InChIKeyIXRVSGJGADYXLN-IONNQARKSA-N
MW303.19 g/mol
LogP2.49
Rot. Bonds3

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

2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 165397497) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide
PubChem CID165397497
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl2N2O2/c1-16-11(19)5-7-4-9(17-6-7)12-10(18)3-2-8(14)13(12)15/h2-3,7,9,17-18H,4-6H2,1H3,(H,16,19)/t7-,9+/m0/s1
InChIKeyIXRVSGJGADYXLN-IONNQARKSA-N
XLogP2.49
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide (CID 165397497) is 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide is CNC(=O)C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1.
What is the InChIKey of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is IXRVSGJGADYXLN-IONNQARKSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-16-11(19)5-7-4-9(17-6-7)12-10(18)3-2-8(14)13(12)15/h2-3,7,9,17-18H,4-6H2,1H3,(H,16,19)/t7-,9+/m0/s1.
What are the key properties of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide?
2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 303.19 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 165397497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).