1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one

C14H25NO — CID 59259582

IUPAC1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one
SMILESC=C[C@@H]1C[C@]1(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H25NO/c1-8-10-9-14(10,15-13(5,6)7)11(16)12(2,3)4/h8,10,15H,1,9H2,2-7H3/t10-,14-/m1/s1
InChIKeyZZAWQHILLFIKMF-QMTHXVAHSA-N
MW223.36 g/mol
LogP2.93
Rot. Bonds3

About 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one

1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one (PubChem CID 59259582) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one
PubChem CID59259582
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one
SMILESC=C[C@@H]1C[C@]1(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H25NO/c1-8-10-9-14(10,15-13(5,6)7)11(16)12(2,3)4/h8,10,15H,1,9H2,2-7H3/t10-,14-/m1/s1
InChIKeyZZAWQHILLFIKMF-QMTHXVAHSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one (CID 59259582) is 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one is C=C[C@@H]1C[C@]1(NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one?
The InChIKey is ZZAWQHILLFIKMF-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H25NO/c1-8-10-9-14(10,15-13(5,6)7)11(16)12(2,3)4/h8,10,15H,1,9H2,2-7H3/t10-,14-/m1/s1.
What are the key properties of 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one?
1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one has a molecular weight of 223.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59259582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).