(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide

C14H21N3O — CID 23645894

IUPAC(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21N3O/c15-1-2-17-13(18)12(16)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8,16H2,(H,17,18)/t9?,10?,11?,12-,14?/m1/s1
InChIKeyJJXIZQRHRWBYAO-KIPDHUPVSA-N
MW247.34 g/mol
LogP1.17
Rot. Bonds3

About (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide

(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide (PubChem CID 23645894) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide
PubChem CID23645894
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21N3O/c15-1-2-17-13(18)12(16)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8,16H2,(H,17,18)/t9?,10?,11?,12-,14?/m1/s1
InChIKeyJJXIZQRHRWBYAO-KIPDHUPVSA-N
XLogP1.17
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide?
The IUPAC name of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide (CID 23645894) is (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide is N#CCNC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide?
The InChIKey is JJXIZQRHRWBYAO-KIPDHUPVSA-N. The full InChI is InChI=1S/C14H21N3O/c15-1-2-17-13(18)12(16)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8,16H2,(H,17,18)/t9?,10?,11?,12-,14?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide?
(2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide has a molecular weight of 247.34 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantyl)-2-amino-N-(cyanomethyl)acetamide is sourced from PubChem (CID 23645894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).