methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C15H16N4O4S — CID 124888834

IUPACmethyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H]2CCCN2c2ncccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C15H16N4O4S/c1-9-12(15(20)23-2)17-14(24-9)11-6-4-8-18(11)13-10(19(21)22)5-3-7-16-13/h3,5,7,11H,4,6,8H2,1-2H3/t11-/m1/s1
InChIKeyQCBUSXFVHOVXGH-LLVKDONJSA-N
MW348.38 g/mol
LogP2.88
Rot. Bonds4

About methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 124888834) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID124888834
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Namemethyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H]2CCCN2c2ncccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C15H16N4O4S/c1-9-12(15(20)23-2)17-14(24-9)11-6-4-8-18(11)13-10(19(21)22)5-3-7-16-13/h3,5,7,11H,4,6,8H2,1-2H3/t11-/m1/s1
InChIKeyQCBUSXFVHOVXGH-LLVKDONJSA-N
XLogP2.88
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.88
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

ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
2-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-nitropyridine
CID 133272284
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403552
tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate
CID 126822865
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280198
(4R)-4-[(2R)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]pyrrolidin-2-one
CID 97250167
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 124888834) is methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc([C@H]2CCCN2c2ncccc2[N+](=O)[O-])sc1C.
What is the InChIKey of methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is QCBUSXFVHOVXGH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-9-12(15(20)23-2)17-14(24-9)11-6-4-8-18(11)13-10(19(21)22)5-3-7-16-13/h3,5,7,11H,4,6,8H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 124888834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).