methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate

C14H20N2O4 — CID 43776089

IUPACmethyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1ccc(C)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-9(2)13(14(17)20-4)15-8-11-6-5-10(3)12(7-11)16(18)19/h5-7,9,13,15H,8H2,1-4H3/t13-/m0/s1
InChIKeyDYPULLPAGNGQGL-ZDUSSCGKSA-N
MW280.32 g/mol
LogP2.19
Rot. Bonds6

About methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate

methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate (PubChem CID 43776089) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
PubChem CID43776089
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1ccc(C)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-9(2)13(14(17)20-4)15-8-11-6-5-10(3)12(7-11)16(18)19/h5-7,9,13,15H,8H2,1-4H3/t13-/m0/s1
InChIKeyDYPULLPAGNGQGL-ZDUSSCGKSA-N
XLogP2.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.19
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)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate
CID 43776172
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
2-[(4-methyl-3-nitrophenyl)methylamino]oxyacetamide
CID 112673285
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
CID 111422148
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate (CID 43776089) is methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate is COC(=O)[C@@H](NCc1ccc(C)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate?
The InChIKey is DYPULLPAGNGQGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)13(14(17)20-4)15-8-11-6-5-10(3)12(7-11)16(18)19/h5-7,9,13,15H,8H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate?
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate has a molecular weight of 280.32 g/mol, XLogP of 2.19, 6 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-[(4-methyl-3-nitrophenyl)methylamino]butanoate is sourced from PubChem (CID 43776089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).