tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate

C15H29F2NO3 — CID 57110604

IUPACtert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
SMILESCCCC(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29F2NO3/c1-7-8-15(16,17)12(19)11(9-10(2)3)18-13(20)21-14(4,5)6/h10-12,19H,7-9H2,1-6H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyPRIKRJGBWFGEPG-NWDGAFQWSA-N
MW309.40 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate

tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate (PubChem CID 57110604) has the molecular formula C15H29F2NO3 and a molecular weight of 309.40 g/mol. Its IUPAC name is tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
PubChem CID57110604
Molecular FormulaC15H29F2NO3
Molecular Weight309.40 g/mol
Exact Mass309.21
IUPAC Nametert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
SMILESCCCC(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29F2NO3/c1-7-8-15(16,17)12(19)11(9-10(2)3)18-13(20)21-14(4,5)6/h10-12,19H,7-9H2,1-6H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyPRIKRJGBWFGEPG-NWDGAFQWSA-N
XLogP3.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
CID 102155715
tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
CID 10872166
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
CID 153432718
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
(2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid
CID 88891972
tert-butyl N-(1,1,1-trifluoro-4-hydroxypentan-3-yl)carbamate
CID 171802376
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate (CID 57110604) is tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate is CCCC(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate?
The InChIKey is PRIKRJGBWFGEPG-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H29F2NO3/c1-7-8-15(16,17)12(19)11(9-10(2)3)18-13(20)21-14(4,5)6/h10-12,19H,7-9H2,1-6H3,(H,18,20)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate?
tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate has a molecular weight of 309.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate is sourced from PubChem (CID 57110604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).