tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C23H29F2NO3 — CID 22846097

IUPACtert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)CCc1ccccc1
InChIInChI=1S/C23H29F2NO3/c1-22(2,3)29-21(28)26-19(16-18-12-8-5-9-13-18)20(27)23(24,25)15-14-17-10-6-4-7-11-17/h4-13,19-20,27H,14-16H2,1-3H3,(H,26,28)/t19-,20+/m0/s1
InChIKeyDSTGDLDHKJWCGN-VQTJNVASSA-N
MW405.49 g/mol
LogP4.75
Rot. Bonds8

About tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 22846097) has the molecular formula C23H29F2NO3 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID22846097
Molecular FormulaC23H29F2NO3
Molecular Weight405.49 g/mol
Exact Mass405.21
IUPAC Nametert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)CCc1ccccc1
InChIInChI=1S/C23H29F2NO3/c1-22(2,3)29-21(28)26-19(16-18-12-8-5-9-13-18)20(27)23(24,25)15-14-17-10-6-4-7-11-17/h4-13,19-20,27H,14-16H2,1-3H3,(H,26,28)/t19-,20+/m0/s1
InChIKeyDSTGDLDHKJWCGN-VQTJNVASSA-N
XLogP4.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
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CID 170895505
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate
CID 67767698
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
CID 139926193
tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 22846097) is tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is DSTGDLDHKJWCGN-VQTJNVASSA-N. The full InChI is InChI=1S/C23H29F2NO3/c1-22(2,3)29-21(28)26-19(16-18-12-8-5-9-13-18)20(27)23(24,25)15-14-17-10-6-4-7-11-17/h4-13,19-20,27H,14-16H2,1-3H3,(H,26,28)/t19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 405.49 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 22846097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).