tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate

C24H32FNO3 — CID 57050667

IUPACtert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate
SMILESC[C@H](Cc1ccccc1F)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H32FNO3/c1-17(14-19-12-8-9-13-20(19)25)15-22(27)21(16-18-10-6-5-7-11-18)26-23(28)29-24(2,3)4/h5-13,17,21-22,27H,14-16H2,1-4H3,(H,26,28)/t17-,21+,22+/m1/s1
InChIKeyCTPYEXGKCKCDBP-WTNAPCKOSA-N
MW401.52 g/mol
LogP4.89
Rot. Bonds8

About tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate (PubChem CID 57050667) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate
PubChem CID57050667
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC Nametert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate
SMILESC[C@H](Cc1ccccc1F)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H32FNO3/c1-17(14-19-12-8-9-13-20(19)25)15-22(27)21(16-18-10-6-5-7-11-18)26-23(28)29-24(2,3)4/h5-13,17,21-22,27H,14-16H2,1-4H3,(H,26,28)/t17-,21+,22+/m1/s1
InChIKeyCTPYEXGKCKCDBP-WTNAPCKOSA-N
XLogP4.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.89
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,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate (CID 57050667) is tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate is C[C@H](Cc1ccccc1F)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate?
The InChIKey is CTPYEXGKCKCDBP-WTNAPCKOSA-N. The full InChI is InChI=1S/C24H32FNO3/c1-17(14-19-12-8-9-13-20(19)25)15-22(27)21(16-18-10-6-5-7-11-18)26-23(28)29-24(2,3)4/h5-13,17,21-22,27H,14-16H2,1-4H3,(H,26,28)/t17-,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate has a molecular weight of 401.52 g/mol, XLogP of 4.89, 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,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 57050667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).