methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate

C13H16F2N2O4 — CID 43776172

IUPACmethyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cc([N+](=O)[O-])c(F)cc1F)C(C)C
InChIInChI=1S/C13H16F2N2O4/c1-7(2)12(13(18)21-3)16-6-8-4-11(17(19)20)10(15)5-9(8)14/h4-5,7,12,16H,6H2,1-3H3/t12-/m0/s1
InChIKeyOJAKRSIIDNGZSD-LBPRGKRZSA-N
MW302.28 g/mol
LogP2.16
Rot. Bonds6

About methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate (PubChem CID 43776172) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate
PubChem CID43776172
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Namemethyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cc([N+](=O)[O-])c(F)cc1F)C(C)C
InChIInChI=1S/C13H16F2N2O4/c1-7(2)12(13(18)21-3)16-6-8-4-11(17(19)20)10(15)5-9(8)14/h4-5,7,12,16H,6H2,1-3H3/t12-/m0/s1
InChIKeyOJAKRSIIDNGZSD-LBPRGKRZSA-N
XLogP2.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.16
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

2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 61245835
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate
CID 142666167
2-[(2,4-difluoro-5-nitrophenyl)methylamino]oxyacetamide
CID 112672828
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840986
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81391936
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate (CID 43776172) is methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1cc([N+](=O)[O-])c(F)cc1F)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate?
The InChIKey is OJAKRSIIDNGZSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-7(2)12(13(18)21-3)16-6-8-4-11(17(19)20)10(15)5-9(8)14/h4-5,7,12,16H,6H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate has a molecular weight of 302.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 43776172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).