(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile

C17H20N2O2 — CID 54649892

IUPAC(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CCCC1
InChIInChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15+,16-/m0/s1
InChIKeyRUNWFOIXOHBRTB-XHSDSOJGSA-N
MW284.36 g/mol
LogP2.06
Rot. Bonds3

About (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile

(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile (PubChem CID 54649892) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
PubChem CID54649892
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CCCC1
InChIInChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15+,16-/m0/s1
InChIKeyRUNWFOIXOHBRTB-XHSDSOJGSA-N
XLogP2.06
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile (CID 54649892) is (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile is N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CCCC1.
What is the InChIKey of (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
The InChIKey is RUNWFOIXOHBRTB-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15+,16-/m0/s1.
What are the key properties of (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile is sourced from PubChem (CID 54649892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).