1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one

C15H22N2O3 — CID 79410179

IUPAC1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C15H22N2O3/c1-16(2)12-6-3-11(4-7-12)5-8-15(20)17-9-13(18)14(19)10-17/h3-4,6-7,13-14,18-19H,5,8-10H2,1-2H3/t13-,14+
InChIKeyYIYKEJDLVSSFEQ-OKILXGFUSA-N
MW278.35 g/mol
LogP0.25
Rot. Bonds4

About 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one (PubChem CID 79410179) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
PubChem CID79410179
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C15H22N2O3/c1-16(2)12-6-3-11(4-7-12)5-8-15(20)17-9-13(18)14(19)10-17/h3-4,6-7,13-14,18-19H,5,8-10H2,1-2H3/t13-,14+
InChIKeyYIYKEJDLVSSFEQ-OKILXGFUSA-N
XLogP0.25
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one (CID 79410179) is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one is CN(C)c1ccc(CCC(=O)N2C[C@@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one?
The InChIKey is YIYKEJDLVSSFEQ-OKILXGFUSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16(2)12-6-3-11(4-7-12)5-8-15(20)17-9-13(18)14(19)10-17/h3-4,6-7,13-14,18-19H,5,8-10H2,1-2H3/t13-,14+.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one?
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one has a molecular weight of 278.35 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one is sourced from PubChem (CID 79410179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).