tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate

C20H27FN2O4 — CID 58292041

IUPACtert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate
SMILESC[C@@H](NC(=O)C1(NC(=O)OC(C)(C)C)CCC(=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O4/c1-13(14-5-7-15(21)8-6-14)22-17(25)20(11-9-16(24)10-12-20)23-18(26)27-19(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,22,25)(H,23,26)/t13-/m1/s1
InChIKeyJDDFVVHNXYBCJP-CYBMUJFWSA-N
MW378.44 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate

tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate (PubChem CID 58292041) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate
PubChem CID58292041
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Nametert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate
SMILESC[C@@H](NC(=O)C1(NC(=O)OC(C)(C)C)CCC(=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O4/c1-13(14-5-7-15(21)8-6-14)22-17(25)20(11-9-16(24)10-12-20)23-18(26)27-19(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,22,25)(H,23,26)/t13-/m1/s1
InChIKeyJDDFVVHNXYBCJP-CYBMUJFWSA-N
XLogP3.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.41
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-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate (CID 58292041) is tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate is C[C@@H](NC(=O)C1(NC(=O)OC(C)(C)C)CCC(=O)CC1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate?
The InChIKey is JDDFVVHNXYBCJP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-13(14-5-7-15(21)8-6-14)22-17(25)20(11-9-16(24)10-12-20)23-18(26)27-19(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,22,25)(H,23,26)/t13-/m1/s1.
What are the key properties of tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate?
tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate has a molecular weight of 378.44 g/mol, XLogP of 3.41, 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-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate is sourced from PubChem (CID 58292041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).