methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate

C10H13N3O4S — CID 102771809

IUPACmethyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C10H13N3O4S/c1-17-9(14)7-3-2-4-12(6-7)10-11-5-8(18-10)13(15)16/h5,7H,2-4,6H2,1H3
InChIKeyOGVXCHAARQPHHT-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.44
Rot. Bonds3

About methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate

methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate (PubChem CID 102771809) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate
PubChem CID102771809
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Namemethyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C10H13N3O4S/c1-17-9(14)7-3-2-4-12(6-7)10-11-5-8(18-10)13(15)16/h5,7H,2-4,6H2,1H3
InChIKeyOGVXCHAARQPHHT-UHFFFAOYSA-N
XLogP1.44
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.44
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

2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid
CID 102769991
[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methanol
CID 102771576
N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine
CID 102771315
1-[1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-3-yl]ethanol
CID 102771627
5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 122106877
1-(5-nitro-1,3-thiazol-2-yl)azetidin-3-ol
CID 102771598
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
CID 115538389
3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol
CID 102771643
methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
CID 115556262
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate (CID 102771809) is methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2ncc([N+](=O)[O-])s2)C1.
What is the InChIKey of methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate?
The InChIKey is OGVXCHAARQPHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-17-9(14)7-3-2-4-12(6-7)10-11-5-8(18-10)13(15)16/h5,7H,2-4,6H2,1H3.
What are the key properties of methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate?
methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 102771809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).