tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate

C23H32FNO4 — CID 57100856

IUPACtert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C1CCCCC1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C23H32FNO4/c1-23(2,3)29-22(27)25-20(16-7-5-4-6-8-16)19-14-17(21(26)28-19)13-15-9-11-18(24)12-10-15/h9-12,16-17,19-20H,4-8,13-14H2,1-3H3,(H,25,27)/t17-,19+,20+/m1/s1
InChIKeyQTLVGAOANSPUBI-HOJAQTOUSA-N
MW405.51 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate

tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate (PubChem CID 57100856) has the molecular formula C23H32FNO4 and a molecular weight of 405.51 g/mol. Its IUPAC name is tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate
PubChem CID57100856
Molecular FormulaC23H32FNO4
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C1CCCCC1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C23H32FNO4/c1-23(2,3)29-22(27)25-20(16-7-5-4-6-8-16)19-14-17(21(26)28-19)13-15-9-11-18(24)12-10-15/h9-12,16-17,19-20H,4-8,13-14H2,1-3H3,(H,25,27)/t17-,19+,20+/m1/s1
InChIKeyQTLVGAOANSPUBI-HOJAQTOUSA-N
XLogP4.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate (CID 57100856) is tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)C(=O)O1.
What is the InChIKey of tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate?
The InChIKey is QTLVGAOANSPUBI-HOJAQTOUSA-N. The full InChI is InChI=1S/C23H32FNO4/c1-23(2,3)29-22(27)25-20(16-7-5-4-6-8-16)19-14-17(21(26)28-19)13-15-9-11-18(24)12-10-15/h9-12,16-17,19-20H,4-8,13-14H2,1-3H3,(H,25,27)/t17-,19+,20+/m1/s1.
What are the key properties of tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate?
tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate has a molecular weight of 405.51 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 57100856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).