tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate

C17H22FNO4 — CID 58900587

IUPACtert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
SMILESCC(=O)C(C(C)=O)C(NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4/c1-10(20)14(11(2)21)15(12-6-8-13(18)9-7-12)19-16(22)23-17(3,4)5/h6-9,14-15H,1-5H3,(H,19,22)
InChIKeyAOPQWESEMOTIDS-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate

tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate (PubChem CID 58900587) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
PubChem CID58900587
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
SMILESCC(=O)C(C(C)=O)C(NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4/c1-10(20)14(11(2)21)15(12-6-8-13(18)9-7-12)19-16(22)23-17(3,4)5/h6-9,14-15H,1-5H3,(H,19,22)
InChIKeyAOPQWESEMOTIDS-UHFFFAOYSA-N
XLogP3.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate
CID 175666923
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate (CID 58900587) is tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate is CC(=O)C(C(C)=O)C(NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate?
The InChIKey is AOPQWESEMOTIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-10(20)14(11(2)21)15(12-6-8-13(18)9-7-12)19-16(22)23-17(3,4)5/h6-9,14-15H,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate?
tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate has a molecular weight of 323.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate is sourced from PubChem (CID 58900587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).