(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate

C16H24F3NO4 — CID 71886318

IUPAC(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESCC1C(OC(=O)CCNC(=O)OCC(F)(F)F)CC2CC1C2(C)C
InChIInChI=1S/C16H24F3NO4/c1-9-11-6-10(15(11,2)3)7-12(9)24-13(21)4-5-20-14(22)23-8-16(17,18)19/h9-12H,4-8H2,1-3H3,(H,20,22)
InChIKeyXRVPZNXAMLAJAN-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.28
Rot. Bonds5

About (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate

(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate (PubChem CID 71886318) has the molecular formula C16H24F3NO4 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
PubChem CID71886318
Molecular FormulaC16H24F3NO4
Molecular Weight351.37 g/mol
Exact Mass351.17
IUPAC Name(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESCC1C(OC(=O)CCNC(=O)OCC(F)(F)F)CC2CC1C2(C)C
InChIInChI=1S/C16H24F3NO4/c1-9-11-6-10(15(11,2)3)7-12(9)24-13(21)4-5-20-14(22)23-8-16(17,18)19/h9-12H,4-8H2,1-3H3,(H,20,22)
InChIKeyXRVPZNXAMLAJAN-UHFFFAOYSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The IUPAC name of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate (CID 71886318) is (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The canonical SMILES for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate is CC1C(OC(=O)CCNC(=O)OCC(F)(F)F)CC2CC1C2(C)C.
What is the InChIKey of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The InChIKey is XRVPZNXAMLAJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO4/c1-9-11-6-10(15(11,2)3)7-12(9)24-13(21)4-5-20-14(22)23-8-16(17,18)19/h9-12H,4-8H2,1-3H3,(H,20,22).
What are the key properties of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate has a molecular weight of 351.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate is sourced from PubChem (CID 71886318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).