(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide

C13H17N3O2 — CID 168850962

IUPAC(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide
SMILES[H]/N=C(\N)c1noc2c1CCC[C@@]21CCCCC1=O
InChIInChI=1S/C13H17N3O2/c14-12(15)10-8-4-3-7-13(11(8)18-16-10)6-2-1-5-9(13)17/h1-7H2,(H3,14,15)/t13-/m1/s1
InChIKeyQETCMLCIHVKMLO-CYBMUJFWSA-N
MW247.30 g/mol
LogP1.68
Rot. Bonds1

About (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide

(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide (PubChem CID 168850962) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide.

Molecular Properties

Compound Name(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide
PubChem CID168850962
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide
SMILES[H]/N=C(\N)c1noc2c1CCC[C@@]21CCCCC1=O
InChIInChI=1S/C13H17N3O2/c14-12(15)10-8-4-3-7-13(11(8)18-16-10)6-2-1-5-9(13)17/h1-7H2,(H3,14,15)/t13-/m1/s1
InChIKeyQETCMLCIHVKMLO-CYBMUJFWSA-N
XLogP1.68
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide?
The IUPAC name of (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide (CID 168850962) is (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide.
What is the SMILES notation for (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide?
The canonical SMILES for (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide is [H]/N=C(\N)c1noc2c1CCC[C@@]21CCCCC1=O.
What is the InChIKey of (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide?
The InChIKey is QETCMLCIHVKMLO-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-12(15)10-8-4-3-7-13(11(8)18-16-10)6-2-1-5-9(13)17/h1-7H2,(H3,14,15)/t13-/m1/s1.
What are the key properties of (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide?
(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide has a molecular weight of 247.30 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide is sourced from PubChem (CID 168850962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).