(2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide

C15H19N3O2 — CID 54650706

IUPAC(2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@H]1CO
InChIInChI=1S/C15H19N3O2/c1-2-8-17-15(20)18-12(9-16)14(13(18)10-19)11-6-4-3-5-7-11/h3-7,12-14,19H,2,8,10H2,1H3,(H,17,20)/t12-,13-,14-/m1/s1
InChIKeyPAHYLSVTVDSHBE-MGPQQGTHSA-N
MW273.34 g/mol
LogP1.46
Rot. Bonds4

About (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide

(2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide (PubChem CID 54650706) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
PubChem CID54650706
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@H]1CO
InChIInChI=1S/C15H19N3O2/c1-2-8-17-15(20)18-12(9-16)14(13(18)10-19)11-6-4-3-5-7-11/h3-7,12-14,19H,2,8,10H2,1H3,(H,17,20)/t12-,13-,14-/m1/s1
InChIKeyPAHYLSVTVDSHBE-MGPQQGTHSA-N
XLogP1.46
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide?
The IUPAC name of (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide (CID 54650706) is (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide is CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@H]1CO.
What is the InChIKey of (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide?
The InChIKey is PAHYLSVTVDSHBE-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-8-17-15(20)18-12(9-16)14(13(18)10-19)11-6-4-3-5-7-11/h3-7,12-14,19H,2,8,10H2,1H3,(H,17,20)/t12-,13-,14-/m1/s1.
What are the key properties of (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide?
(2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide has a molecular weight of 273.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54650706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).