N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide

C20H23N3O4 — CID 54651351

IUPACN-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide
SMILESCOCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)[C@@H]1CNC(=O)c1ccccn1
InChIInChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17-,19-/m0/s1
InChIKeyGTTXVUOBMUATPQ-LNLFQRSKSA-N
MW369.42 g/mol
LogP0.81
Rot. Bonds7

About N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide

N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 54651351) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide
PubChem CID54651351
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide
SMILESCOCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)[C@@H]1CNC(=O)c1ccccn1
InChIInChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17-,19-/m0/s1
InChIKeyGTTXVUOBMUATPQ-LNLFQRSKSA-N
XLogP0.81
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide (CID 54651351) is N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide is COCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)[C@@H]1CNC(=O)c1ccccn1.
What is the InChIKey of N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide?
The InChIKey is GTTXVUOBMUATPQ-LNLFQRSKSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17-,19-/m0/s1.
What are the key properties of N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide?
N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 54651351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).