tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate

C16H29F2NO4 — CID 18634371

IUPACtert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)CO
InChIInChI=1S/C16H29F2NO4/c1-15(2,3)23-14(22)19-12(13(21)16(17,18)10-20)9-11-7-5-4-6-8-11/h11-13,20-21H,4-10H2,1-3H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyYBCKFUVUILJDRY-QWHCGFSZSA-N
MW337.41 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate (PubChem CID 18634371) has the molecular formula C16H29F2NO4 and a molecular weight of 337.41 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate
PubChem CID18634371
Molecular FormulaC16H29F2NO4
Molecular Weight337.41 g/mol
Exact Mass337.21
IUPAC Nametert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)CO
InChIInChI=1S/C16H29F2NO4/c1-15(2,3)23-14(22)19-12(13(21)16(17,18)10-20)9-11-7-5-4-6-8-11/h11-13,20-21H,4-10H2,1-3H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyYBCKFUVUILJDRY-QWHCGFSZSA-N
XLogP2.84
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate (CID 18634371) is tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)CO.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate?
The InChIKey is YBCKFUVUILJDRY-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H29F2NO4/c1-15(2,3)23-14(22)19-12(13(21)16(17,18)10-20)9-11-7-5-4-6-8-11/h11-13,20-21H,4-10H2,1-3H3,(H,19,22)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate has a molecular weight of 337.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3,5-dihydroxypentan-2-yl]carbamate is sourced from PubChem (CID 18634371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).