3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid

C13H17N3O6 — CID 175747986

IUPAC3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc([N+](=O)[O-])cc2CO)C(CO)C1
InChIInChI=1S/C13H17N3O6/c17-7-9-5-10(16(21)22)1-2-12(9)15-4-3-14(13(19)20)6-11(15)8-18/h1-2,5,11,17-18H,3-4,6-8H2,(H,19,20)
InChIKeyYAHRTWWISOESRR-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.25
Rot. Bonds4

About 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid

3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid (PubChem CID 175747986) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid
PubChem CID175747986
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc([N+](=O)[O-])cc2CO)C(CO)C1
InChIInChI=1S/C13H17N3O6/c17-7-9-5-10(16(21)22)1-2-12(9)15-4-3-14(13(19)20)6-11(15)8-18/h1-2,5,11,17-18H,3-4,6-8H2,(H,19,20)
InChIKeyYAHRTWWISOESRR-UHFFFAOYSA-N
XLogP0.25
TPSA127.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
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

tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
tert-butyl 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-6-methyl-4-nitrophenyl]piperazine-1-carboxylate
CID 167220330
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
(5-nitro-2-pyrrol-1-ylphenyl)methanol
CID 44614021
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873749
tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652834
3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid
CID 175186418
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid (CID 175747986) is 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc([N+](=O)[O-])cc2CO)C(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid?
The InChIKey is YAHRTWWISOESRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c17-7-9-5-10(16(21)22)1-2-12(9)15-4-3-14(13(19)20)6-11(15)8-18/h1-2,5,11,17-18H,3-4,6-8H2,(H,19,20).
What are the key properties of 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid?
3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175747986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).