(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile

C20H24N2O3 — CID 54651001

IUPAC(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](CO)[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1C#N
InChIInChI=1S/C20H24N2O3/c1-25-13-19(24)22-17(11-21)20(18(22)12-23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h5,7-10,17-18,20,23H,2-4,6,12-13H2,1H3/t17-,18+,20-/m0/s1
InChIKeyNSZKTJJQZYFHQH-NSHGMRRFSA-N
MW340.42 g/mol
LogP2.47
Rot. Bonds5

About (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile

(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile (PubChem CID 54651001) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
PubChem CID54651001
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](CO)[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1C#N
InChIInChI=1S/C20H24N2O3/c1-25-13-19(24)22-17(11-21)20(18(22)12-23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h5,7-10,17-18,20,23H,2-4,6,12-13H2,1H3/t17-,18+,20-/m0/s1
InChIKeyNSZKTJJQZYFHQH-NSHGMRRFSA-N
XLogP2.47
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile (CID 54651001) is (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile is COCC(=O)N1[C@H](CO)[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1C#N.
What is the InChIKey of (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The InChIKey is NSZKTJJQZYFHQH-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-25-13-19(24)22-17(11-21)20(18(22)12-23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h5,7-10,17-18,20,23H,2-4,6,12-13H2,1H3/t17-,18+,20-/m0/s1.
What are the key properties of (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile has a molecular weight of 340.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54651001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).