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

C10H12N2O4 — CID 920171

IUPAC(4-nitrophenyl)methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15/h2-5,7H,6,11H2,1H3/t7-/m0/s1
InChIKeyYCNGTSKOSZDDTR-ZETCQYMHSA-N
MW224.22 g/mol
LogP0.99
Rot. Bonds4

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

(4-nitrophenyl)methyl (2S)-2-aminopropanoate (PubChem CID 920171) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-2-aminopropanoate
PubChem CID920171
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(4-nitrophenyl)methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15/h2-5,7H,6,11H2,1H3/t7-/m0/s1
InChIKeyYCNGTSKOSZDDTR-ZETCQYMHSA-N
XLogP0.99
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.99
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

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4-Nitrobenzylidene di(acetate)
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(4-Nitrophenyl)methyl cyclobutanecarboxylate
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(4-Nitrophenyl)methyl carbamate
CID 787687
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Mono-4-nitrobenzyl Malonate
CID 592642
H-Lys(4-nitro-Z)-OH
CID 11244255
2-(Pentan-3-ylamino)ethyl 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-2-aminopropanoate?
The IUPAC name of (4-nitrophenyl)methyl (2S)-2-aminopropanoate (CID 920171) is (4-nitrophenyl)methyl (2S)-2-aminopropanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-2-aminopropanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-2-aminopropanoate?
The InChIKey is YCNGTSKOSZDDTR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15/h2-5,7H,6,11H2,1H3/t7-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-2-aminopropanoate?
(4-nitrophenyl)methyl (2S)-2-aminopropanoate has a molecular weight of 224.22 g/mol, XLogP of 0.99, 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 is sourced from PubChem (CID 920171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).