3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide

C20H20N2O3 — CID 130270074

IUPAC3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3cccc(C(N)=O)c3)c2)C1O
InChIInChI=1S/C20H20N2O3/c1-22-11-10-20(25,19(22)24)9-8-14-4-2-5-15(12-14)16-6-3-7-17(13-16)18(21)23/h2-7,12-13,19,24-25H,10-11H2,1H3,(H2,21,23)/t19?,20-/m0/s1
InChIKeyAQBZPSMCLNHUBY-ANYOKISRSA-N
MW336.39 g/mol
LogP1.19
Rot. Bonds2

About 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide

3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide (PubChem CID 130270074) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide
PubChem CID130270074
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3cccc(C(N)=O)c3)c2)C1O
InChIInChI=1S/C20H20N2O3/c1-22-11-10-20(25,19(22)24)9-8-14-4-2-5-15(12-14)16-6-3-7-17(13-16)18(21)23/h2-7,12-13,19,24-25H,10-11H2,1H3,(H2,21,23)/t19?,20-/m0/s1
InChIKeyAQBZPSMCLNHUBY-ANYOKISRSA-N
XLogP1.19
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide?
The IUPAC name of 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide (CID 130270074) is 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide.
What is the SMILES notation for 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide?
The canonical SMILES for 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide is CN1CC[C@@](O)(C#Cc2cccc(-c3cccc(C(N)=O)c3)c2)C1O.
What is the InChIKey of 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide?
The InChIKey is AQBZPSMCLNHUBY-ANYOKISRSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-22-11-10-20(25,19(22)24)9-8-14-4-2-5-15(12-14)16-6-3-7-17(13-16)18(21)23/h2-7,12-13,19,24-25H,10-11H2,1H3,(H2,21,23)/t19?,20-/m0/s1.
What are the key properties of 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide?
3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide has a molecular weight of 336.39 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(3R)-2,3-dihydroxy-1-methylpyrrolidin-3-yl]ethynyl]phenyl]benzamide is sourced from PubChem (CID 130270074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).