methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate

C13H16N4O5 — CID 58405396

IUPACmethyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)CCC(=O)N1c1nc(C)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O5/c1-4-13(12(19)22-3)6-5-10(18)16(13)11-9(17(20)21)7-14-8(2)15-11/h7H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyCDZVEGKGVBNHOC-ZDUSSCGKSA-N
MW308.29 g/mol
LogP1.14
Rot. Bonds4

About methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate

methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 58405396) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate
PubChem CID58405396
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Namemethyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)CCC(=O)N1c1nc(C)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O5/c1-4-13(12(19)22-3)6-5-10(18)16(13)11-9(17(20)21)7-14-8(2)15-11/h7H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyCDZVEGKGVBNHOC-ZDUSSCGKSA-N
XLogP1.14
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate
CID 58405335
ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate
CID 114044801
methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate
CID 134431981
methyl 7-(2-chloro-5-nitropyrimidin-4-yl)-7-azabicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 58405421
methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
CID 133098032
[4-(4-ethyl-4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]hydrazine
CID 114045026
1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075739
methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate
CID 118278448
methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 100912999
benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 87275254
4-ethyl-1-(5-methyl-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
CID 66278705
methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776853

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate (CID 58405396) is methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate is CC[C@@]1(C(=O)OC)CCC(=O)N1c1nc(C)ncc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is CDZVEGKGVBNHOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-4-13(12(19)22-3)6-5-10(18)16(13)11-9(17(20)21)7-14-8(2)15-11/h7H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 58405396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).