tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate

C15H18FNO5 — CID 155487649

IUPACtert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate
SMILESCC(=O)C(Cc1cc([N+](=O)[O-])ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18FNO5/c1-9(18)12(14(19)22-15(2,3)4)8-10-7-11(17(20)21)5-6-13(10)16/h5-7,12H,8H2,1-4H3
InChIKeyDXPRCOBPEYOAQV-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.82
Rot. Bonds5

About tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate

tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate (PubChem CID 155487649) has the molecular formula C15H18FNO5 and a molecular weight of 311.31 g/mol. Its IUPAC name is tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate
PubChem CID155487649
Molecular FormulaC15H18FNO5
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Nametert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate
SMILESCC(=O)C(Cc1cc([N+](=O)[O-])ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18FNO5/c1-9(18)12(14(19)22-15(2,3)4)8-10-7-11(17(20)21)5-6-13(10)16/h5-7,12H,8H2,1-4H3
InChIKeyDXPRCOBPEYOAQV-UHFFFAOYSA-N
XLogP2.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide
CID 104513116
1-(2-fluoro-5-nitrophenyl)-2-methylpropane-2-sulfonamide
CID 129030640
tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
CID 166490305
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate
CID 162720881
tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate
CID 146799252
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
CID 174655408
[1-[(1S)-1-amino-2-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol
CID 67235226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate (CID 155487649) is tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate is CC(=O)C(Cc1cc([N+](=O)[O-])ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate?
The InChIKey is DXPRCOBPEYOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5/c1-9(18)12(14(19)22-15(2,3)4)8-10-7-11(17(20)21)5-6-13(10)16/h5-7,12H,8H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate?
tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate has a molecular weight of 311.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 155487649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).