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

C16H22N2O4 — CID 54651712

IUPACN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C16H22N2O4/c1-11(20)18-13(8-17-15(21)10-22-2)16(14(18)9-19)12-6-4-3-5-7-12/h3-7,13-14,16,19H,8-10H2,1-2H3,(H,17,21)/t13-,14+,16-/m1/s1
InChIKeyPFGJEKXKDGQORB-IJEWVQPXSA-N
MW306.36 g/mol
LogP0.12
Rot. Bonds6

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

N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide (PubChem CID 54651712) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
PubChem CID54651712
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C16H22N2O4/c1-11(20)18-13(8-17-15(21)10-22-2)16(14(18)9-19)12-6-4-3-5-7-12/h3-7,13-14,16,19H,8-10H2,1-2H3,(H,17,21)/t13-,14+,16-/m1/s1
InChIKeyPFGJEKXKDGQORB-IJEWVQPXSA-N
XLogP0.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.12
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-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide (CID 54651712) is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is PFGJEKXKDGQORB-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(20)18-13(8-17-15(21)10-22-2)16(14(18)9-19)12-6-4-3-5-7-12/h3-7,13-14,16,19H,8-10H2,1-2H3,(H,17,21)/t13-,14+,16-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide?
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 306.36 g/mol, XLogP of 0.12, 6 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-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 54651712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).