tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate

C17H24FNO4 — CID 104855146

IUPACtert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
SMILESCOCCC(CC(=O)c1cccc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO4/c1-17(2,3)23-16(21)19-14(8-9-22-4)11-15(20)12-6-5-7-13(18)10-12/h5-7,10,14H,8-9,11H2,1-4H3,(H,19,21)
InChIKeyLBCTZZGUIRTUMZ-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.33
Rot. Bonds7

About tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate

tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate (PubChem CID 104855146) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
PubChem CID104855146
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Nametert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
SMILESCOCCC(CC(=O)c1cccc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO4/c1-17(2,3)23-16(21)19-14(8-9-22-4)11-15(20)12-6-5-7-13(18)10-12/h5-7,10,14H,8-9,11H2,1-4H3,(H,19,21)
InChIKeyLBCTZZGUIRTUMZ-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-methoxy-1-oxo-1-pyridin-4-ylpentan-3-yl)carbamate
CID 104856519
tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104855208
tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855079
tert-butyl N-[1-(5-bromofuran-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104856607
tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104856528
4-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 103819638
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855131
tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate
CID 104855076
(2R)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487610
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
2-amino-1-(3-fluorophenyl)-4-methoxybutan-1-one
CID 116567366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate (CID 104855146) is tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate is COCCC(CC(=O)c1cccc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate?
The InChIKey is LBCTZZGUIRTUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO4/c1-17(2,3)23-16(21)19-14(8-9-22-4)11-15(20)12-6-5-7-13(18)10-12/h5-7,10,14H,8-9,11H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate?
tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate has a molecular weight of 325.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate is sourced from PubChem (CID 104855146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).