tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate

C16H30F2N2O3 — CID 19898550

IUPACtert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate
SMILESCC(C)(C)OC(=O)C(N)C(F)(F)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C16H30F2N2O3/c1-15(2,3)23-14(22)12(20)16(17,18)13(21)11(19)9-10-7-5-4-6-8-10/h10-13,21H,4-9,19-20H2,1-3H3
InChIKeyUUDLWDPFGGXQAB-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.95
Rot. Bonds6

About tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate

tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate (PubChem CID 19898550) has the molecular formula C16H30F2N2O3 and a molecular weight of 336.42 g/mol. Its IUPAC name is tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate
PubChem CID19898550
Molecular FormulaC16H30F2N2O3
Molecular Weight336.42 g/mol
Exact Mass336.22
IUPAC Nametert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate
SMILESCC(C)(C)OC(=O)C(N)C(F)(F)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C16H30F2N2O3/c1-15(2,3)23-14(22)12(20)16(17,18)13(21)11(19)9-10-7-5-4-6-8-10/h10-13,21H,4-9,19-20H2,1-3H3
InChIKeyUUDLWDPFGGXQAB-UHFFFAOYSA-N
XLogP1.95
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate?
The IUPAC name of tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate (CID 19898550) is tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate.
What is the SMILES notation for tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate?
The canonical SMILES for tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate is CC(C)(C)OC(=O)C(N)C(F)(F)C(O)C(N)CC1CCCCC1.
What is the InChIKey of tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate?
The InChIKey is UUDLWDPFGGXQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2N2O3/c1-15(2,3)23-14(22)12(20)16(17,18)13(21)11(19)9-10-7-5-4-6-8-10/h10-13,21H,4-9,19-20H2,1-3H3.
What are the key properties of tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate?
tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate has a molecular weight of 336.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diamino-6-cyclohexyl-3,3-difluoro-4-hydroxyhexanoate is sourced from PubChem (CID 19898550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).