(E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one

C11H17F2NO2 — CID 177342677

IUPAC(E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one
SMILESCC(C)OC(N)C(=O)/C=C/CC1CC1(F)F
InChIInChI=1S/C11H17F2NO2/c1-7(2)16-10(14)9(15)5-3-4-8-6-11(8,12)13/h3,5,7-8,10H,4,6,14H2,1-2H3/b5-3+
InChIKeyQVYAWJGTZJUSBG-HWKANZROSA-N
MW233.26 g/mol
LogP1.87
Rot. Bonds6

About (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one

(E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one (PubChem CID 177342677) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one
PubChem CID177342677
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Name(E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one
SMILESCC(C)OC(N)C(=O)/C=C/CC1CC1(F)F
InChIInChI=1S/C11H17F2NO2/c1-7(2)16-10(14)9(15)5-3-4-8-6-11(8,12)13/h3,5,7-8,10H,4,6,14H2,1-2H3/b5-3+
InChIKeyQVYAWJGTZJUSBG-HWKANZROSA-N
XLogP1.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one?
The IUPAC name of (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one (CID 177342677) is (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one.
What is the SMILES notation for (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one?
The canonical SMILES for (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one is CC(C)OC(N)C(=O)/C=C/CC1CC1(F)F.
What is the InChIKey of (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one?
The InChIKey is QVYAWJGTZJUSBG-HWKANZROSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-7(2)16-10(14)9(15)5-3-4-8-6-11(8,12)13/h3,5,7-8,10H,4,6,14H2,1-2H3/b5-3+.
What are the key properties of (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one?
(E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one has a molecular weight of 233.26 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-5-(2,2-difluorocyclopropyl)-1-propan-2-yloxypent-3-en-2-one is sourced from PubChem (CID 177342677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).