(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate

C11H13FN2O4 — CID 174467122

IUPAC(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
SMILESCCC(N)C(=O)OCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-2-9(13)11(15)18-6-7-5-8(12)3-4-10(7)14(16)17/h3-5,9H,2,6,13H2,1H3
InChIKeyVWXIENTVQLRMDB-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.51
Rot. Bonds5

About (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate

(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate (PubChem CID 174467122) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
PubChem CID174467122
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
SMILESCCC(N)C(=O)OCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-2-9(13)11(15)18-6-7-5-8(12)3-4-10(7)14(16)17/h3-5,9H,2,6,13H2,1H3
InChIKeyVWXIENTVQLRMDB-UHFFFAOYSA-N
XLogP1.51
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
CID 105352718
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
4-[(5-fluoro-2-nitrophenyl)methoxy]phenol
CID 43443691
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
ethyl 2-amino-3-(4-fluoro-2-nitrophenoxy)propanoate
CID 62368869
(1S)-1-[3-[(5-fluoro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 63367201
3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344042
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
CID 62739898
2-chloro-3-(5-fluoro-2-nitrophenyl)propanamide
CID 104513275
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate?
The IUPAC name of (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate (CID 174467122) is (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate is CCC(N)C(=O)OCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate?
The InChIKey is VWXIENTVQLRMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-2-9(13)11(15)18-6-7-5-8(12)3-4-10(7)14(16)17/h3-5,9H,2,6,13H2,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate?
(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate has a molecular weight of 256.23 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate is sourced from PubChem (CID 174467122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).