1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate

C12H17F4NO4 — CID 87150611

IUPAC1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate
SMILESCC(=O)OCCCC[N+](C)(C)C1(C(=O)[O-])C(F)(F)C1(F)F
InChIInChI=1S/C12H17F4NO4/c1-8(18)21-7-5-4-6-17(2,3)10(9(19)20)11(13,14)12(10,15)16/h4-7H2,1-3H3
InChIKeyKCKDKVWUUNBPPD-UHFFFAOYSA-N
MW315.26 g/mol
LogP0.18
Rot. Bonds7

About 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate

1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate (PubChem CID 87150611) has the molecular formula C12H17F4NO4 and a molecular weight of 315.26 g/mol. Its IUPAC name is 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate
PubChem CID87150611
Molecular FormulaC12H17F4NO4
Molecular Weight315.26 g/mol
Exact Mass315.11
IUPAC Name1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate
SMILESCC(=O)OCCCC[N+](C)(C)C1(C(=O)[O-])C(F)(F)C1(F)F
InChIInChI=1S/C12H17F4NO4/c1-8(18)21-7-5-4-6-17(2,3)10(9(19)20)11(13,14)12(10,15)16/h4-7H2,1-3H3
InChIKeyKCKDKVWUUNBPPD-UHFFFAOYSA-N
XLogP0.18
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate?
The IUPAC name of 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate (CID 87150611) is 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate.
What is the SMILES notation for 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate?
The canonical SMILES for 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate is CC(=O)OCCCC[N+](C)(C)C1(C(=O)[O-])C(F)(F)C1(F)F.
What is the InChIKey of 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate?
The InChIKey is KCKDKVWUUNBPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4NO4/c1-8(18)21-7-5-4-6-17(2,3)10(9(19)20)11(13,14)12(10,15)16/h4-7H2,1-3H3.
What are the key properties of 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate?
1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate has a molecular weight of 315.26 g/mol, XLogP of 0.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate is sourced from PubChem (CID 87150611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).