N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide

C21H24N2O4 — CID 54651254

IUPACN-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18+,20-/m1/s1
InChIKeyHYTBDRSJFLLOBU-WSTZPKSXSA-N
MW368.43 g/mol
LogP1.42
Rot. Bonds7

About N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide

N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide (PubChem CID 54651254) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
PubChem CID54651254
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18+,20-/m1/s1
InChIKeyHYTBDRSJFLLOBU-WSTZPKSXSA-N
XLogP1.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide (CID 54651254) is N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)c1ccccc1.
What is the InChIKey of N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is HYTBDRSJFLLOBU-WSTZPKSXSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18+,20-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide?
N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 368.43 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 54651254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).