2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid

C12H22N2O4 — CID 59876081

IUPAC2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCNC(C2CC(C(O)O)CCN2)C1
InChIInChI=1S/C12H22N2O4/c15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10/h7-11,13-16H,1-6H2,(H,17,18)
InChIKeyHRAXTUIFSDLKSN-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.88
Rot. Bonds3

About 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid

2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 59876081) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid
PubChem CID59876081
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCNC(C2CC(C(O)O)CCN2)C1
InChIInChI=1S/C12H22N2O4/c15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10/h7-11,13-16H,1-6H2,(H,17,18)
InChIKeyHRAXTUIFSDLKSN-UHFFFAOYSA-N
XLogP-0.88
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentylpiperidine-4-carboxylic acid
CID 82398754
(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid
CID 100654235
2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid
CID 83816131
2-propan-2-ylpiperidine-4-carboxylic acid
CID 82412056
2-carbamoylpiperidine-4-carboxylic acid;hydrochloride
CID 71756318
(2S,4S)-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124547925
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
diazepane-5-carboxylic acid
CID 154304765
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid
CID 77313486
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
N-(1-cyclopropylethyl)-2-methylpiperidine-4-carboxamide
CID 106738786
(4S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
CID 129413165

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid (CID 59876081) is 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCNC(C2CC(C(O)O)CCN2)C1.
What is the InChIKey of 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is HRAXTUIFSDLKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10/h7-11,13-16H,1-6H2,(H,17,18).
What are the key properties of 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid?
2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of -0.88, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59876081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).