(2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide

C22H27N3O2 — CID 54651164

IUPAC(2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)NC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO
InChIInChI=1S/C22H27N3O2/c1-15(2)24-22(27)25-19(13-23)21(20(25)14-26)18-11-9-17(10-12-18)8-7-16-5-3-4-6-16/h9-12,15-16,19-21,26H,3-6,14H2,1-2H3,(H,24,27)/t19-,20+,21-/m1/s1
InChIKeyMPWYWDMMWJBPIH-QHAWAJNXSA-N
MW365.48 g/mol
LogP3.00
Rot. Bonds3

About (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide

(2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide (PubChem CID 54651164) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
PubChem CID54651164
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)NC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO
InChIInChI=1S/C22H27N3O2/c1-15(2)24-22(27)25-19(13-23)21(20(25)14-26)18-11-9-17(10-12-18)8-7-16-5-3-4-6-16/h9-12,15-16,19-21,26H,3-6,14H2,1-2H3,(H,24,27)/t19-,20+,21-/m1/s1
InChIKeyMPWYWDMMWJBPIH-QHAWAJNXSA-N
XLogP3.00
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
The IUPAC name of (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide (CID 54651164) is (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
The canonical SMILES for (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide is CC(C)NC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
The InChIKey is MPWYWDMMWJBPIH-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15(2)24-22(27)25-19(13-23)21(20(25)14-26)18-11-9-17(10-12-18)8-7-16-5-3-4-6-16/h9-12,15-16,19-21,26H,3-6,14H2,1-2H3,(H,24,27)/t19-,20+,21-/m1/s1.
What are the key properties of (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
(2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide is sourced from PubChem (CID 54651164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).