tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol

C20H30FNO5 — CID 145346526

IUPACtert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
SMILESCC1CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O1.Oc1ccc(F)cc1
InChIInChI=1S/C14H25NO4.C6H5FO/c1-10-8-6-5-7-9-11(12(16)18-10)15-13(17)19-14(2,3)4;7-5-1-3-6(8)4-2-5/h10-11H,5-9H2,1-4H3,(H,15,17);1-4,8H/t10?,11-;/m0./s1
InChIKeyUUZKHPSYJAZWNK-GQNCZFCYSA-N
MW383.46 g/mol
LogP4.31
Rot. Bonds1

About tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol

tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol (PubChem CID 145346526) has the molecular formula C20H30FNO5 and a molecular weight of 383.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol.

Molecular Properties

Compound Nametert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
PubChem CID145346526
Molecular FormulaC20H30FNO5
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Nametert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
SMILESCC1CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O1.Oc1ccc(F)cc1
InChIInChI=1S/C14H25NO4.C6H5FO/c1-10-8-6-5-7-9-11(12(16)18-10)15-13(17)19-14(2,3)4;7-5-1-3-6(8)4-2-5/h10-11H,5-9H2,1-4H3,(H,15,17);1-4,8H/t10?,11-;/m0./s1
InChIKeyUUZKHPSYJAZWNK-GQNCZFCYSA-N
XLogP4.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470
tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate
CID 101441663
tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652331
tert-butyl N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 134337615
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-[(3S)-8-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-10-methyl-2-oxooxecan-3-yl]carbamate
CID 145114881
tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene
CID 144957272
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol?
The IUPAC name of tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol (CID 145346526) is tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol.
What is the SMILES notation for tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol?
The canonical SMILES for tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol is CC1CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O1.Oc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol?
The InChIKey is UUZKHPSYJAZWNK-GQNCZFCYSA-N. The full InChI is InChI=1S/C14H25NO4.C6H5FO/c1-10-8-6-5-7-9-11(12(16)18-10)15-13(17)19-14(2,3)4;7-5-1-3-6(8)4-2-5/h10-11H,5-9H2,1-4H3,(H,15,17);1-4,8H/t10?,11-;/m0./s1.
What are the key properties of tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol?
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol has a molecular weight of 383.46 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol is sourced from PubChem (CID 145346526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).