tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate

C18H25FN2O3 — CID 156549433

IUPACtert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate
SMILESC=C(CC[C@H](C)C(=O)Nc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O3/c1-12(16(22)21-15-10-8-14(19)9-11-15)6-7-13(2)20-17(23)24-18(3,4)5/h8-12H,2,6-7H2,1,3-5H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyOJLKDJOQXPQFNR-LBPRGKRZSA-N
MW336.41 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate

tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate (PubChem CID 156549433) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate
PubChem CID156549433
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nametert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate
SMILESC=C(CC[C@H](C)C(=O)Nc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O3/c1-12(16(22)21-15-10-8-14(19)9-11-15)6-7-13(2)20-17(23)24-18(3,4)5/h8-12H,2,6-7H2,1,3-5H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyOJLKDJOQXPQFNR-LBPRGKRZSA-N
XLogP4.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide
CID 166896952
N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide
CID 166896803
5-cyclopropyl-N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]-1,2-oxazole-3-carboxamide
CID 166896801
N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide
CID 156550235
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 4653314
3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide
CID 166896707
tert-butyl N-[4-[[4-(4-fluorophenyl)phenyl]-hydroxymethyl]phenyl]carbamate
CID 155206873
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647129
3-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 82112843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate (CID 156549433) is tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate is C=C(CC[C@H](C)C(=O)Nc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate?
The InChIKey is OJLKDJOQXPQFNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-12(16(22)21-15-10-8-14(19)9-11-15)6-7-13(2)20-17(23)24-18(3,4)5/h8-12H,2,6-7H2,1,3-5H3,(H,20,23)(H,21,22)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate?
tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate has a molecular weight of 336.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate is sourced from PubChem (CID 156549433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).