(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile

C25H26N2O2 — CID 54651119

IUPAC(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1
InChIInChI=1S/C25H26N2O2/c26-16-22-24(23(17-28)27(22)25(29)21-8-4-5-9-21)20-14-12-19(13-15-20)11-10-18-6-2-1-3-7-18/h1-3,6-7,10-15,21-24,28H,4-5,8-9,17H2/b11-10+/t22-,23-,24-/m1/s1
InChIKeyNNSFSMGRSGXBAN-XDQPBUEKSA-N
MW386.50 g/mol
LogP4.23
Rot. Bonds5

About (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile

(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile (PubChem CID 54651119) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile
PubChem CID54651119
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1
InChIInChI=1S/C25H26N2O2/c26-16-22-24(23(17-28)27(22)25(29)21-8-4-5-9-21)20-14-12-19(13-15-20)11-10-18-6-2-1-3-7-18/h1-3,6-7,10-15,21-24,28H,4-5,8-9,17H2/b11-10+/t22-,23-,24-/m1/s1
InChIKeyNNSFSMGRSGXBAN-XDQPBUEKSA-N
XLogP4.23
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile (CID 54651119) is (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1.
What is the InChIKey of (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile?
The InChIKey is NNSFSMGRSGXBAN-XDQPBUEKSA-N. The full InChI is InChI=1S/C25H26N2O2/c26-16-22-24(23(17-28)27(22)25(29)21-8-4-5-9-21)20-14-12-19(13-15-20)11-10-18-6-2-1-3-7-18/h1-3,6-7,10-15,21-24,28H,4-5,8-9,17H2/b11-10+/t22-,23-,24-/m1/s1.
What are the key properties of (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile?
(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile has a molecular weight of 386.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 54651119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).