(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide

C10H13BrN2O4 — CID 15924095

IUPAC(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
SMILESBr.C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4.BrH/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15;/h2-5,7H,6,11H2,1H3;1H/t7-;/m0./s1
InChIKeyFRFKXOAGURTONY-FJXQXJEOSA-N
MW305.13 g/mol
LogP1.56
Rot. Bonds4

About (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide

(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide (PubChem CID 15924095) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
PubChem CID15924095
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Name(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
SMILESBr.C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4.BrH/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15;/h2-5,7H,6,11H2,1H3;1H/t7-;/m0./s1
InChIKeyFRFKXOAGURTONY-FJXQXJEOSA-N
XLogP1.56
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 51.56
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

(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate
CID 4060213
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
[4-(fluoromethyl)phenyl]methyl (2S)-2-aminopropanoate
CID 174846424
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
benzyl (2S)-2-aminopropanoate
CID 726858
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide?
The IUPAC name of (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide (CID 15924095) is (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide?
The canonical SMILES for (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide is Br.C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide?
The InChIKey is FRFKXOAGURTONY-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H12N2O4.BrH/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15;/h2-5,7H,6,11H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide?
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide has a molecular weight of 305.13 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide is sourced from PubChem (CID 15924095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).