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

C13H23NO — CID 58988641

IUPAC1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one
SMILESC=C[C@@H]1C[C@]1(NC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C13H23NO/c1-7-10-8-13(10,11(15)9(2)3)14-12(4,5)6/h7,9-10,14H,1,8H2,2-6H3/t10-,13-/m1/s1
InChIKeyBFFBUNFXMDKTIC-ZWNOBZJWSA-N
MW209.33 g/mol
LogP2.54
Rot. Bonds4

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

1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one (PubChem CID 58988641) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one
PubChem CID58988641
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one
SMILESC=C[C@@H]1C[C@]1(NC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C13H23NO/c1-7-10-8-13(10,11(15)9(2)3)14-12(4,5)6/h7,9-10,14H,1,8H2,2-6H3/t10-,13-/m1/s1
InChIKeyBFFBUNFXMDKTIC-ZWNOBZJWSA-N
XLogP2.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.54
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 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one (CID 58988641) is 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one is C=C[C@@H]1C[C@]1(NC(C)(C)C)C(=O)C(C)C.
What is the InChIKey of 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one?
The InChIKey is BFFBUNFXMDKTIC-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H23NO/c1-7-10-8-13(10,11(15)9(2)3)14-12(4,5)6/h7,9-10,14H,1,8H2,2-6H3/t10-,13-/m1/s1.
What are the key properties of 1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one?
1-[(1R,2S)-1-(tert-butylamino)-2-ethenylcyclopropyl]-2-methylpropan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.54, 4 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-methylpropan-1-one is sourced from PubChem (CID 58988641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).