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

C21H28N2O4 — CID 54652036

IUPACN-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C21H28N2O4/c1-14(25)23-18(11-22-20(26)13-27-2)21(19(23)12-24)17-9-7-16(8-10-17)15-5-3-4-6-15/h5,7-10,18-19,21,24H,3-4,6,11-13H2,1-2H3,(H,22,26)/t18-,19+,21-/m1/s1
InChIKeyPHTNZROBRJOJMS-SVFBPWRDSA-N
MW372.47 g/mol
LogP1.69
Rot. Bonds7

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

N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide (PubChem CID 54652036) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide
PubChem CID54652036
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C21H28N2O4/c1-14(25)23-18(11-22-20(26)13-27-2)21(19(23)12-24)17-9-7-16(8-10-17)15-5-3-4-6-15/h5,7-10,18-19,21,24H,3-4,6,11-13H2,1-2H3,(H,22,26)/t18-,19+,21-/m1/s1
InChIKeyPHTNZROBRJOJMS-SVFBPWRDSA-N
XLogP1.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.69
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-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide (CID 54652036) is N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(C)=O.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is PHTNZROBRJOJMS-SVFBPWRDSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(25)23-18(11-22-20(26)13-27-2)21(19(23)12-24)17-9-7-16(8-10-17)15-5-3-4-6-15/h5,7-10,18-19,21,24H,3-4,6,11-13H2,1-2H3,(H,22,26)/t18-,19+,21-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide?
N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 372.47 g/mol, XLogP of 1.69, 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-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 54652036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).