(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile

C19H25N3O2 — CID 54650142

IUPAC(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)CCN1CCCCC1
InChIInChI=1S/C19H25N3O2/c20-13-16-19(15-7-3-1-4-8-15)17(14-23)22(16)18(24)9-12-21-10-5-2-6-11-21/h1,3-4,7-8,16-17,19,23H,2,5-6,9-12,14H2/t16-,17-,19+/m1/s1
InChIKeyDNWBFORDJWKZCR-LMMKCTJWSA-N
MW327.43 g/mol
LogP1.74
Rot. Bonds5

About (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile

(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile (PubChem CID 54650142) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile
PubChem CID54650142
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)CCN1CCCCC1
InChIInChI=1S/C19H25N3O2/c20-13-16-19(15-7-3-1-4-8-15)17(14-23)22(16)18(24)9-12-21-10-5-2-6-11-21/h1,3-4,7-8,16-17,19,23H,2,5-6,9-12,14H2/t16-,17-,19+/m1/s1
InChIKeyDNWBFORDJWKZCR-LMMKCTJWSA-N
XLogP1.74
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile (CID 54650142) is (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)CCN1CCCCC1.
What is the InChIKey of (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile?
The InChIKey is DNWBFORDJWKZCR-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H25N3O2/c20-13-16-19(15-7-3-1-4-8-15)17(14-23)22(16)18(24)9-12-21-10-5-2-6-11-21/h1,3-4,7-8,16-17,19,23H,2,5-6,9-12,14H2/t16-,17-,19+/m1/s1.
What are the key properties of (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile?
(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile has a molecular weight of 327.43 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-piperidin-1-ylpropanoyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).