[(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate

C20H25F4NO3 — CID 139192362

IUPAC[(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate
SMILESCC(C)(C)NC(=O)[C@@H](OC(=O)c1ccccc1)C1(C)[C@H](F)[C@H](F)C[C@H](F)[C@@H]1F
InChIInChI=1S/C20H25F4NO3/c1-19(2,3)25-17(26)16(28-18(27)11-8-6-5-7-9-11)20(4)14(23)12(21)10-13(22)15(20)24/h5-9,12-16H,10H2,1-4H3,(H,25,26)/t12-,13+,14-,15+,16-,20?/m1/s1
InChIKeyGZNUCWRMSDIMHT-HEWXODPTSA-N
MW403.42 g/mol
LogP3.89
Rot. Bonds4

About [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate

[(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate (PubChem CID 139192362) has the molecular formula C20H25F4NO3 and a molecular weight of 403.42 g/mol. Its IUPAC name is [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate.

Molecular Properties

Compound Name[(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate
PubChem CID139192362
Molecular FormulaC20H25F4NO3
Molecular Weight403.42 g/mol
Exact Mass403.18
IUPAC Name[(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate
SMILESCC(C)(C)NC(=O)[C@@H](OC(=O)c1ccccc1)C1(C)[C@H](F)[C@H](F)C[C@H](F)[C@@H]1F
InChIInChI=1S/C20H25F4NO3/c1-19(2,3)25-17(26)16(28-18(27)11-8-6-5-7-9-11)20(4)14(23)12(21)10-13(22)15(20)24/h5-9,12-16H,10H2,1-4H3,(H,25,26)/t12-,13+,14-,15+,16-,20?/m1/s1
InChIKeyGZNUCWRMSDIMHT-HEWXODPTSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate?
The IUPAC name of [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate (CID 139192362) is [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate.
What is the SMILES notation for [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate?
The canonical SMILES for [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate is CC(C)(C)NC(=O)[C@@H](OC(=O)c1ccccc1)C1(C)[C@H](F)[C@H](F)C[C@H](F)[C@@H]1F.
What is the InChIKey of [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate?
The InChIKey is GZNUCWRMSDIMHT-HEWXODPTSA-N. The full InChI is InChI=1S/C20H25F4NO3/c1-19(2,3)25-17(26)16(28-18(27)11-8-6-5-7-9-11)20(4)14(23)12(21)10-13(22)15(20)24/h5-9,12-16H,10H2,1-4H3,(H,25,26)/t12-,13+,14-,15+,16-,20?/m1/s1.
What are the key properties of [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate?
[(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate has a molecular weight of 403.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate is sourced from PubChem (CID 139192362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).