2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine

C22H30N2O — CID 122648973

IUPAC2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C1COC1)C2
InChIInChI=1S/C22H30N2O/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19-12-25-13-19/h3-8,18-21,23H,2,9-15H2,1H3/b17-8+/t20-,21+/m0/s1
InChIKeyQKLROSRUQBSAMC-NMGKINTBSA-N
MW338.50 g/mol
LogP3.32
Rot. Bonds6

About 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine

2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine (PubChem CID 122648973) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound Name2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
PubChem CID122648973
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C1COC1)C2
InChIInChI=1S/C22H30N2O/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19-12-25-13-19/h3-8,18-21,23H,2,9-15H2,1H3/b17-8+/t20-,21+/m0/s1
InChIKeyQKLROSRUQBSAMC-NMGKINTBSA-N
XLogP3.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine (CID 122648973) is 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C1COC1)C2.
What is the InChIKey of 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is QKLROSRUQBSAMC-NMGKINTBSA-N. The full InChI is InChI=1S/C22H30N2O/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19-12-25-13-19/h3-8,18-21,23H,2,9-15H2,1H3/b17-8+/t20-,21+/m0/s1.
What are the key properties of 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine?
2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 338.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-yl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 122648973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).