2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone

C17H22Cl2N2O3 — CID 165397521

IUPAC2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1)N1CCC[C@@H](O)C1
InChIInChI=1S/C17H22Cl2N2O3/c18-12-3-4-14(23)16(17(12)19)13-6-10(8-20-13)7-15(24)21-5-1-2-11(22)9-21/h3-4,10-11,13,20,22-23H,1-2,5-9H2/t10-,11+,13+/m0/s1
InChIKeyIDAGIZMITVAJFY-DMDPSCGWSA-N
MW373.28 g/mol
LogP2.72
Rot. Bonds3

About 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone

2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone (PubChem CID 165397521) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
PubChem CID165397521
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Name2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1)N1CCC[C@@H](O)C1
InChIInChI=1S/C17H22Cl2N2O3/c18-12-3-4-14(23)16(17(12)19)13-6-10(8-20-13)7-15(24)21-5-1-2-11(22)9-21/h3-4,10-11,13,20,22-23H,1-2,5-9H2/t10-,11+,13+/m0/s1
InChIKeyIDAGIZMITVAJFY-DMDPSCGWSA-N
XLogP2.72
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.72
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-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone (CID 165397521) is 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone is O=C(C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1)N1CCC[C@@H](O)C1.
What is the InChIKey of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The InChIKey is IDAGIZMITVAJFY-DMDPSCGWSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c18-12-3-4-14(23)16(17(12)19)13-6-10(8-20-13)7-15(24)21-5-1-2-11(22)9-21/h3-4,10-11,13,20,22-23H,1-2,5-9H2/t10-,11+,13+/m0/s1.
What are the key properties of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone has a molecular weight of 373.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 165397521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).