3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide

C16H16N2O2 — CID 125464754

IUPAC3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C#C[C@](C)(O)C2(C#N)CC2)c1
InChIInChI=1S/C16H16N2O2/c1-15(20,16(11-17)8-9-16)7-6-12-4-3-5-13(10-12)14(19)18-2/h3-5,10,20H,8-9H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyOQIBDWXNKPKJAR-HNNXBMFYSA-N
MW268.32 g/mol
LogP1.45
Rot. Bonds2

About 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide

3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide (PubChem CID 125464754) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
PubChem CID125464754
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C#C[C@](C)(O)C2(C#N)CC2)c1
InChIInChI=1S/C16H16N2O2/c1-15(20,16(11-17)8-9-16)7-6-12-4-3-5-13(10-12)14(19)18-2/h3-5,10,20H,8-9H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyOQIBDWXNKPKJAR-HNNXBMFYSA-N
XLogP1.45
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.45
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 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide?
The IUPAC name of 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide (CID 125464754) is 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide?
The canonical SMILES for 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide is CNC(=O)c1cccc(C#C[C@](C)(O)C2(C#N)CC2)c1.
What is the InChIKey of 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide?
The InChIKey is OQIBDWXNKPKJAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-15(20,16(11-17)8-9-16)7-6-12-4-3-5-13(10-12)14(19)18-2/h3-5,10,20H,8-9H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide?
3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide has a molecular weight of 268.32 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide is sourced from PubChem (CID 125464754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).