2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid

C12H17N3O4S — CID 102769991

IUPAC2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C12H17N3O4S/c1-12(2,10(16)17)8-4-3-5-14(7-8)11-13-6-9(20-11)15(18)19/h6,8H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyOBACDUREKKDHJD-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.38
Rot. Bonds4

About 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid

2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid (PubChem CID 102769991) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid
PubChem CID102769991
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C12H17N3O4S/c1-12(2,10(16)17)8-4-3-5-14(7-8)11-13-6-9(20-11)15(18)19/h6,8H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyOBACDUREKKDHJD-UHFFFAOYSA-N
XLogP2.38
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.38
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

methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 102771809
[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methanol
CID 102771576
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
2-methyl-2-[1-(5-methylpyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 83197656
1-[1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-3-yl]ethanol
CID 102771627
N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine
CID 102771315
1-(5-nitro-1,3-thiazol-2-yl)azetidin-3-ol
CID 102771598
2-methyl-2-(1-pyrimidin-4-ylpiperidin-3-yl)propanoic acid
CID 83197349
5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 122106877
3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol
CID 102771643
2-[1-(4-cyano-3-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197124
3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane
CID 125488442

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid (CID 102769991) is 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(c2ncc([N+](=O)[O-])s2)C1.
What is the InChIKey of 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid?
The InChIKey is OBACDUREKKDHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(2,10(16)17)8-4-3-5-14(7-8)11-13-6-9(20-11)15(18)19/h6,8H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 102769991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).