(3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid

C16H23ClN4O4 — CID 159780804

IUPAC(3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2ccnc(Cl)n2)C1.O=C(O)[C@@H]1CCCNC1
InChIInChI=1S/C10H12ClN3O2.C6H11NO2/c11-10-12-4-3-8(13-10)14-5-1-2-7(6-14)9(15)16;8-6(9)5-2-1-3-7-4-5/h3-4,7H,1-2,5-6H2,(H,15,16);5,7H,1-4H2,(H,8,9)/t7-;5-/m11/s1
InChIKeyNHIJIXJAOCTTKP-CTUJMYERSA-N
MW370.84 g/mol
LogP1.50
Rot. Bonds3

About (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid

(3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid (PubChem CID 159780804) has the molecular formula C16H23ClN4O4 and a molecular weight of 370.84 g/mol. Its IUPAC name is (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid
PubChem CID159780804
Molecular FormulaC16H23ClN4O4
Molecular Weight370.84 g/mol
Exact Mass370.14
IUPAC Name(3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2ccnc(Cl)n2)C1.O=C(O)[C@@H]1CCCNC1
InChIInChI=1S/C10H12ClN3O2.C6H11NO2/c11-10-12-4-3-8(13-10)14-5-1-2-7(6-14)9(15)16;8-6(9)5-2-1-3-7-4-5/h3-4,7H,1-2,5-6H2,(H,15,16);5,7H,1-4H2,(H,8,9)/t7-;5-/m11/s1
InChIKeyNHIJIXJAOCTTKP-CTUJMYERSA-N
XLogP1.50
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid (CID 159780804) is (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(c2ccnc(Cl)n2)C1.O=C(O)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid?
The InChIKey is NHIJIXJAOCTTKP-CTUJMYERSA-N. The full InChI is InChI=1S/C10H12ClN3O2.C6H11NO2/c11-10-12-4-3-8(13-10)14-5-1-2-7(6-14)9(15)16;8-6(9)5-2-1-3-7-4-5/h3-4,7H,1-2,5-6H2,(H,15,16);5,7H,1-4H2,(H,8,9)/t7-;5-/m11/s1.
What are the key properties of (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid?
(3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid has a molecular weight of 370.84 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid;(3R)-piperidine-3-carboxylic acid is sourced from PubChem (CID 159780804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).