tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate

C22H31FN2O4 — CID 118189482

IUPACtert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C22H31FN2O4/c1-13(24-21(28)29-22(2,3)4)15-7-5-14(6-8-15)11-25-12-16-9-10-17(26)19(23)18(16)20(25)27/h9-10,13-15,26H,5-8,11-12H2,1-4H3,(H,24,28)
InChIKeyNGYQOVJDBZJNDC-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate

tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate (PubChem CID 118189482) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate
PubChem CID118189482
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Nametert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C22H31FN2O4/c1-13(24-21(28)29-22(2,3)4)15-7-5-14(6-8-15)11-25-12-16-9-10-17(26)19(23)18(16)20(25)27/h9-10,13-15,26H,5-8,11-12H2,1-4H3,(H,24,28)
InChIKeyNGYQOVJDBZJNDC-UHFFFAOYSA-N
XLogP4.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate (CID 118189482) is tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate?
The InChIKey is NGYQOVJDBZJNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O4/c1-13(24-21(28)29-22(2,3)4)15-7-5-14(6-8-15)11-25-12-16-9-10-17(26)19(23)18(16)20(25)27/h9-10,13-15,26H,5-8,11-12H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate?
tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate has a molecular weight of 406.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate is sourced from PubChem (CID 118189482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).