(3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid

C12H17N5O2 — CID 155556038

IUPAC(3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cncnc2)C1
InChIInChI=1S/C12H17N5O2/c18-12(19)11-1-9(2-13-7-11)5-16-17-6-10-3-14-8-15-4-10/h3-4,6,8-9,11,13,16H,1-2,5,7H2,(H,18,19)/b17-6+/t9-,11+/m0/s1
InChIKeySIQNFQXFCZMRNI-ZRMPAULVSA-N
MW263.30 g/mol
LogP-0.29
Rot. Bonds5

About (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid

(3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155556038) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155556038
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name(3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cncnc2)C1
InChIInChI=1S/C12H17N5O2/c18-12(19)11-1-9(2-13-7-11)5-16-17-6-10-3-14-8-15-4-10/h3-4,6,8-9,11,13,16H,1-2,5,7H2,(H,18,19)/b17-6+/t9-,11+/m0/s1
InChIKeySIQNFQXFCZMRNI-ZRMPAULVSA-N
XLogP-0.29
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155556038) is (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cncnc2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is SIQNFQXFCZMRNI-ZRMPAULVSA-N. The full InChI is InChI=1S/C12H17N5O2/c18-12(19)11-1-9(2-13-7-11)5-16-17-6-10-3-14-8-15-4-10/h3-4,6,8-9,11,13,16H,1-2,5,7H2,(H,18,19)/b17-6+/t9-,11+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155556038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).