(2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile

C22H27N3O3 — CID 54650410

IUPAC(2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@@H]2CO)cc1
InChIInChI=1S/C22H27N3O3/c1-2-3-4-5-17-6-8-18(9-7-17)22-19(14-23)25(20(22)16-26)21(27)15-24-10-12-28-13-11-24/h6-9,19-20,22,26H,2-3,10-13,15-16H2,1H3/t19-,20-,22+/m1/s1
InChIKeyYXSDJPNZSPSDMY-SJBKTWHCSA-N
MW381.48 g/mol
LogP1.35
Rot. Bonds5

About (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile

(2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (PubChem CID 54650410) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
PubChem CID54650410
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@@H]2CO)cc1
InChIInChI=1S/C22H27N3O3/c1-2-3-4-5-17-6-8-18(9-7-17)22-19(14-23)25(20(22)16-26)21(27)15-24-10-12-28-13-11-24/h6-9,19-20,22,26H,2-3,10-13,15-16H2,1H3/t19-,20-,22+/m1/s1
InChIKeyYXSDJPNZSPSDMY-SJBKTWHCSA-N
XLogP1.35
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650413
(2R,3S,4S)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650282
(2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650281
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650849
(2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile
CID 54650244
(2R,3R,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54651151
(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54651153
(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650088
(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650115
(2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile
CID 71759276
(2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650717
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
CID 54668480

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (CID 54650410) is (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@@H]2CO)cc1.
What is the InChIKey of (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The InChIKey is YXSDJPNZSPSDMY-SJBKTWHCSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-3-4-5-17-6-8-18(9-7-17)22-19(14-23)25(20(22)16-26)21(27)15-24-10-12-28-13-11-24/h6-9,19-20,22,26H,2-3,10-13,15-16H2,1H3/t19-,20-,22+/m1/s1.
What are the key properties of (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
(2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile has a molecular weight of 381.48 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).