methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate

C12H16N2O4 — CID 102338756

IUPACmethyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
SMILESCOC(=O)[C@@H](Nc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H16N2O4/c1-8(2)11(12(15)18-3)13-9-6-4-5-7-10(9)14(16)17/h4-8,11,13H,1-3H3/t11-/m0/s1
InChIKeyOCVIVISABDLWMN-NSHDSACASA-N
MW252.27 g/mol
LogP2.20
Rot. Bonds5

About methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate

methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate (PubChem CID 102338756) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
PubChem CID102338756
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
SMILESCOC(=O)[C@@H](Nc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H16N2O4/c1-8(2)11(12(15)18-3)13-9-6-4-5-7-10(9)14(16)17/h4-8,11,13H,1-3H3/t11-/m0/s1
InChIKeyOCVIVISABDLWMN-NSHDSACASA-N
XLogP2.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.20
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 (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
CID 46848691
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate
CID 80791120
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate (CID 102338756) is methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate is COC(=O)[C@@H](Nc1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate?
The InChIKey is OCVIVISABDLWMN-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)11(12(15)18-3)13-9-6-4-5-7-10(9)14(16)17/h4-8,11,13H,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate?
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate has a molecular weight of 252.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate is sourced from PubChem (CID 102338756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).