4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid

C11H14ClN3O3 — CID 123796335

IUPAC4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(CO)cc2Cl)CC1
InChIInChI=1S/C11H14ClN3O3/c12-9-5-8(7-16)6-13-10(9)14-1-3-15(4-2-14)11(17)18/h5-6,16H,1-4,7H2,(H,17,18)
InChIKeyJDQUHNWECAVHEU-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.03
Rot. Bonds2

About 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 123796335) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID123796335
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(CO)cc2Cl)CC1
InChIInChI=1S/C11H14ClN3O3/c12-9-5-8(7-16)6-13-10(9)14-1-3-15(4-2-14)11(17)18/h5-6,16H,1-4,7H2,(H,17,18)
InChIKeyJDQUHNWECAVHEU-UHFFFAOYSA-N
XLogP1.03
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-chloro-5-(cyclopropanecarbonyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 68913848
4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 130303193
[6-(4-tert-butylpiperidin-1-yl)-5-chloro-3-pyridinyl]methanol
CID 62091450
[5-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]methanol
CID 79183709
4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 68916173
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 2480749
[5-chloro-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]methanol
CID 114412388
[5-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-3-pyridinyl]methanol
CID 63633970
4-(6-amino-3,5-dichloro-2-pyridinyl)piperazine-1-carboxylic acid
CID 123681527
[5-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]methanol
CID 66370552
5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 43592266
4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 141315989

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 123796335) is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(CO)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is JDQUHNWECAVHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c12-9-5-8(7-16)6-13-10(9)14-1-3-15(4-2-14)11(17)18/h5-6,16H,1-4,7H2,(H,17,18).
What are the key properties of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 271.70 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 123796335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).