(2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile

C20H25N3O3 — CID 54649939

IUPAC(2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
SMILESC/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1
InChIInChI=1S/C20H25N3O3/c1-2-3-15-4-6-16(7-5-15)20-17(12-21)23(18(20)14-24)19(25)13-22-8-10-26-11-9-22/h2-7,17-18,20,24H,8-11,13-14H2,1H3/b3-2+/t17-,18-,20+/m0/s1
InChIKeyKJLVFPZXKUGLPF-XEDFNGOPSA-N
MW355.44 g/mol
LogP1.23
Rot. Bonds5

About (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile

(2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile (PubChem CID 54649939) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
PubChem CID54649939
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
SMILESC/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1
InChIInChI=1S/C20H25N3O3/c1-2-3-15-4-6-16(7-5-15)20-17(12-21)23(18(20)14-24)19(25)13-22-8-10-26-11-9-22/h2-7,17-18,20,24H,8-11,13-14H2,1H3/b3-2+/t17-,18-,20+/m0/s1
InChIKeyKJLVFPZXKUGLPF-XEDFNGOPSA-N
XLogP1.23
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile (CID 54649939) is (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile is C/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1.
What is the InChIKey of (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The InChIKey is KJLVFPZXKUGLPF-XEDFNGOPSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-3-15-4-6-16(7-5-15)20-17(12-21)23(18(20)14-24)19(25)13-22-8-10-26-11-9-22/h2-7,17-18,20,24H,8-11,13-14H2,1H3/b3-2+/t17-,18-,20+/m0/s1.
What are the key properties of (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
(2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile has a molecular weight of 355.44 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 54649939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).