(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile

C14H16N2O3 — CID 54650221

IUPAC(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C14H16N2O3/c1-19-9-13(18)16-11(7-15)14(12(16)8-17)10-5-3-2-4-6-10/h2-6,11-12,14,17H,8-9H2,1H3/t11-,12-,14+/m0/s1
InChIKeyQLHIDJFXUTZKQT-SGMGOOAPSA-N
MW260.29 g/mol
LogP0.51
Rot. Bonds4

About (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile

(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile (PubChem CID 54650221) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile
PubChem CID54650221
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C14H16N2O3/c1-19-9-13(18)16-11(7-15)14(12(16)8-17)10-5-3-2-4-6-10/h2-6,11-12,14,17H,8-9H2,1H3/t11-,12-,14+/m0/s1
InChIKeyQLHIDJFXUTZKQT-SGMGOOAPSA-N
XLogP0.51
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650317
(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650236
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650237
(2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
CID 54650706
(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650115
(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54649892
(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile
CID 54650767
(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile
CID 54650663
(2S,3R,4S)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650615
(2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650620
(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile
CID 54651119
(2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide
CID 54650057

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile (CID 54650221) is (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile is COCC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO.
What is the InChIKey of (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile?
The InChIKey is QLHIDJFXUTZKQT-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-9-13(18)16-11(7-15)14(12(16)8-17)10-5-3-2-4-6-10/h2-6,11-12,14,17H,8-9H2,1H3/t11-,12-,14+/m0/s1.
What are the key properties of (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile?
(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile has a molecular weight of 260.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile is sourced from PubChem (CID 54650221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).