(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid

C11H11FN2O5 — CID 81454210

IUPAC(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H11FN2O5/c1-2-9(11(16)17)13-10(15)6-3-7(12)5-8(4-6)14(18)19/h3-5,9H,2H2,1H3,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyPQEONLQFCCGBBO-SECBINFHSA-N
MW270.22 g/mol
LogP1.33
Rot. Bonds5

About (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid

(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid (PubChem CID 81454210) has the molecular formula C11H11FN2O5 and a molecular weight of 270.22 g/mol. Its IUPAC name is (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
PubChem CID81454210
Molecular FormulaC11H11FN2O5
Molecular Weight270.22 g/mol
Exact Mass270.07
IUPAC Name(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H11FN2O5/c1-2-9(11(16)17)13-10(15)6-3-7(12)5-8(4-6)14(18)19/h3-5,9H,2H2,1H3,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyPQEONLQFCCGBBO-SECBINFHSA-N
XLogP1.33
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid (CID 81454210) is (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid is CC[C@@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The InChIKey is PQEONLQFCCGBBO-SECBINFHSA-N. The full InChI is InChI=1S/C11H11FN2O5/c1-2-9(11(16)17)13-10(15)6-3-7(12)5-8(4-6)14(18)19/h3-5,9H,2H2,1H3,(H,13,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid?
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid has a molecular weight of 270.22 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 81454210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).