tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate

C11H21F2NO3 — CID 11644531

IUPACtert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate
SMILESCC(F)(F)CC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21F2NO3/c1-10(2,3)17-9(16)14-8(7-15)5-6-11(4,12)13/h8,15H,5-7H2,1-4H3,(H,14,16)/t8-/m0/s1
InChIKeyMDEIPTYNNWMFSN-QMMMGPOBSA-N
MW253.29 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate

tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate (PubChem CID 11644531) has the molecular formula C11H21F2NO3 and a molecular weight of 253.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate
PubChem CID11644531
Molecular FormulaC11H21F2NO3
Molecular Weight253.29 g/mol
Exact Mass253.15
IUPAC Nametert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate
SMILESCC(F)(F)CC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21F2NO3/c1-10(2,3)17-9(16)14-8(7-15)5-6-11(4,12)13/h8,15H,5-7H2,1-4H3,(H,14,16)/t8-/m0/s1
InChIKeyMDEIPTYNNWMFSN-QMMMGPOBSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate (CID 11644531) is tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate is CC(F)(F)CC[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate?
The InChIKey is MDEIPTYNNWMFSN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21F2NO3/c1-10(2,3)17-9(16)14-8(7-15)5-6-11(4,12)13/h8,15H,5-7H2,1-4H3,(H,14,16)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate?
tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate has a molecular weight of 253.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5,5-difluoro-1-hydroxyhexan-2-yl]carbamate is sourced from PubChem (CID 11644531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).