[3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate

C14H22F3NO3 — CID 102222874

IUPAC[3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
SMILESCC(C)(COC(=O)C(F)(F)F)C(=O)NC1CCCCCC1
InChIInChI=1S/C14H22F3NO3/c1-13(2,9-21-12(20)14(15,16)17)11(19)18-10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyWYXGHLHMQJJQNU-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.96
Rot. Bonds4

About [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate

[3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate (PubChem CID 102222874) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
PubChem CID102222874
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name[3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
SMILESCC(C)(COC(=O)C(F)(F)F)C(=O)NC1CCCCCC1
InChIInChI=1S/C14H22F3NO3/c1-13(2,9-21-12(20)14(15,16)17)11(19)18-10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyWYXGHLHMQJJQNU-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate (CID 102222874) is [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate is CC(C)(COC(=O)C(F)(F)F)C(=O)NC1CCCCCC1.
What is the InChIKey of [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate?
The InChIKey is WYXGHLHMQJJQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-13(2,9-21-12(20)14(15,16)17)11(19)18-10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate?
[3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate has a molecular weight of 309.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cycloheptylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102222874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).