benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate

C15H14N2O4 — CID 141214961

IUPACbenzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
SMILESN[C@H](C(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4/c16-14(12-7-4-8-13(9-12)17(19)20)15(18)21-10-11-5-2-1-3-6-11/h1-9,14H,10,16H2/t14-/m0/s1
InChIKeyGYCGCXAZUMDIHB-AWEZNQCLSA-N
MW286.29 g/mol
LogP2.34
Rot. Bonds5

About benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate

benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate (PubChem CID 141214961) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
PubChem CID141214961
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namebenzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
SMILESN[C@H](C(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4/c16-14(12-7-4-8-13(9-12)17(19)20)15(18)21-10-11-5-2-1-3-6-11/h1-9,14H,10,16H2/t14-/m0/s1
InChIKeyGYCGCXAZUMDIHB-AWEZNQCLSA-N
XLogP2.34
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.34
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

benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate
CID 152631283
benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
CID 141350715
benzyl N-(3-nitroanilino)carbamate
CID 11414973
2-[3-(1-amino-2-oxo-2-phenylmethoxyethyl)anilino]-2-phenylacetic acid
CID 174410898
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(3-methoxyphenyl)methyl 2-amino-2-phenylacetate
CID 61277984
2-amino-N-cyclopropyl-N-[(3-nitrophenyl)methyl]-2-phenylacetamide
CID 86784319
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
CID 174370721

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate?
The IUPAC name of benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate (CID 141214961) is benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate.
What is the SMILES notation for benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate?
The canonical SMILES for benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate is N[C@H](C(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate?
The InChIKey is GYCGCXAZUMDIHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-14(12-7-4-8-13(9-12)17(19)20)15(18)21-10-11-5-2-1-3-6-11/h1-9,14H,10,16H2/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate?
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate has a molecular weight of 286.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate is sourced from PubChem (CID 141214961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).