methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate

C15H15N3O6 — CID 102353220

IUPACmethyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1cc([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C15H15N3O6/c1-16-13(19)12(18(22)23)9-17(15(16)21)11(14(20)24-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1
InChIKeyZOHGWJSQMHTLEE-NSHDSACASA-N
MW333.30 g/mol
LogP0.41
Rot. Bonds5

About methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate

methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate (PubChem CID 102353220) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
PubChem CID102353220
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Namemethyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1cc([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C15H15N3O6/c1-16-13(19)12(18(22)23)9-17(15(16)21)11(14(20)24-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1
InChIKeyZOHGWJSQMHTLEE-NSHDSACASA-N
XLogP0.41
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
CID 10316701
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate
CID 177385052
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
tert-butyl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate
CID 58674957
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate
CID 56968999
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate (CID 102353220) is methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)n1cc([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate?
The InChIKey is ZOHGWJSQMHTLEE-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3O6/c1-16-13(19)12(18(22)23)9-17(15(16)21)11(14(20)24-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate?
methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate has a molecular weight of 333.30 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 102353220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).