2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid

C12H16N2O4S — CID 79606318

IUPAC2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H16N2O4S/c15-12(16)6-9-1-3-13(4-2-9)7-10-5-11(14(17)18)19-8-10/h5,8-9H,1-4,6-7H2,(H,15,16)
InChIKeyZGEZZZURZQLYJY-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.34
Rot. Bonds5

About 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid

2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 79606318) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID79606318
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H16N2O4S/c15-12(16)6-9-1-3-13(4-2-9)7-10-5-11(14(17)18)19-8-10/h5,8-9H,1-4,6-7H2,(H,15,16)
InChIKeyZGEZZZURZQLYJY-UHFFFAOYSA-N
XLogP2.34
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119907771
N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922430
1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917475
1-[(5-nitrothiophen-3-yl)methyl]piperidin-3-ol
CID 110899702
3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491040
2-(5-nitrothiophen-3-yl)acetic acid
CID 58913445
1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one
CID 67730418
3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 56794057
1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine
CID 86972342
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346
2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895839

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid (CID 79606318) is 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2csc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is ZGEZZZURZQLYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-12(16)6-9-1-3-13(4-2-9)7-10-5-11(14(17)18)19-8-10/h5,8-9H,1-4,6-7H2,(H,15,16).
What are the key properties of 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid?
2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79606318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).