methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate

C15H15N3O4 — CID 125466945

IUPACmethyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H15N3O4/c1-10(15(19)22-2)11-3-5-12(6-4-11)17-14-8-7-13(9-16-14)18(20)21/h3-10H,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyXMEHVOKTMYHGOZ-JTQLQIEISA-N
MW301.30 g/mol
LogP3.01
Rot. Bonds5

About methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate

methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate (PubChem CID 125466945) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate
PubChem CID125466945
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H15N3O4/c1-10(15(19)22-2)11-3-5-12(6-4-11)17-14-8-7-13(9-16-14)18(20)21/h3-10H,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyXMEHVOKTMYHGOZ-JTQLQIEISA-N
XLogP3.01
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl carbamate
CID 175390185
[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate
CID 175390180
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
methyl 2-[4-(pyridin-2-ylamino)phenyl]propanoate
CID 13054234
N-(4-fluorophenyl)-5-nitropyridin-2-amine
CID 3146297
2-N-methyl-5-N-(5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 47235500
2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589
methyl (2R)-2-[4-[(4-methyl-2-pyridinyl)amino]phenyl]propanoate
CID 125466947
(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride
CID 68906740
3-[(5-nitro-2-pyridinyl)amino]butanamide
CID 115647561
1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686396
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate (CID 125466945) is methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate is COC(=O)[C@@H](C)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate?
The InChIKey is XMEHVOKTMYHGOZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N3O4/c1-10(15(19)22-2)11-3-5-12(6-4-11)17-14-8-7-13(9-16-14)18(20)21/h3-10H,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate?
methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate has a molecular weight of 301.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate is sourced from PubChem (CID 125466945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).