(4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate

C16H26F3NO4 — CID 60582378

IUPAC(4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESCC(C)(C)C1CCC(OC(=O)CCNC(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C16H26F3NO4/c1-15(2,3)11-4-6-12(7-5-11)24-13(21)8-9-20-14(22)23-10-16(17,18)19/h11-12H,4-10H2,1-3H3,(H,20,22)
InChIKeyZTYBSEGOCLPTSV-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.81
Rot. Bonds5

About (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate

(4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate (PubChem CID 60582378) has the molecular formula C16H26F3NO4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
PubChem CID60582378
Molecular FormulaC16H26F3NO4
Molecular Weight353.38 g/mol
Exact Mass353.18
IUPAC Name(4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESCC(C)(C)C1CCC(OC(=O)CCNC(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C16H26F3NO4/c1-15(2,3)11-4-6-12(7-5-11)24-13(21)8-9-20-14(22)23-10-16(17,18)19/h11-12H,4-10H2,1-3H3,(H,20,22)
InChIKeyZTYBSEGOCLPTSV-UHFFFAOYSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate (CID 60582378) is (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate is CC(C)(C)C1CCC(OC(=O)CCNC(=O)OCC(F)(F)F)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The InChIKey is ZTYBSEGOCLPTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO4/c1-15(2,3)11-4-6-12(7-5-11)24-13(21)8-9-20-14(22)23-10-16(17,18)19/h11-12H,4-10H2,1-3H3,(H,20,22).
What are the key properties of (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
(4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate has a molecular weight of 353.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate is sourced from PubChem (CID 60582378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).