N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine

C13H23NO — CID 167126918

IUPACN-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine
SMILESCC(C)(C)C1=CC[C@@H](NC2COC2)CC1
InChIInChI=1S/C13H23NO/c1-13(2,3)10-4-6-11(7-5-10)14-12-8-15-9-12/h4,11-12,14H,5-9H2,1-3H3/t11-/m1/s1
InChIKeyLPFIZRVROGBZOL-LLVKDONJSA-N
MW209.33 g/mol
LogP2.50
Rot. Bonds2

About N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine

N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine (PubChem CID 167126918) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine.

Molecular Properties

Compound NameN-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine
PubChem CID167126918
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine
SMILESCC(C)(C)C1=CC[C@@H](NC2COC2)CC1
InChIInChI=1S/C13H23NO/c1-13(2,3)10-4-6-11(7-5-10)14-12-8-15-9-12/h4,11-12,14H,5-9H2,1-3H3/t11-/m1/s1
InChIKeyLPFIZRVROGBZOL-LLVKDONJSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine?
The IUPAC name of N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine (CID 167126918) is N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine.
What is the SMILES notation for N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine?
The canonical SMILES for N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine is CC(C)(C)C1=CC[C@@H](NC2COC2)CC1.
What is the InChIKey of N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine?
The InChIKey is LPFIZRVROGBZOL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23NO/c1-13(2,3)10-4-6-11(7-5-10)14-12-8-15-9-12/h4,11-12,14H,5-9H2,1-3H3/t11-/m1/s1.
What are the key properties of N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine?
N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine has a molecular weight of 209.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine is sourced from PubChem (CID 167126918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).