(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid

C12H14ClN3O3 — CID 114219391

IUPAC(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)nc(Cl)n1
InChIInChI=1S/C12H14ClN3O3/c1-7-5-9(15-12(13)14-7)10(17)16-4-2-3-8(6-16)11(18)19/h5,8H,2-4,6H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyZHQAMMGIHFHECW-QMMMGPOBSA-N
MW283.72 g/mol
LogP1.38
Rot. Bonds2

About (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 114219391) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID114219391
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)nc(Cl)n1
InChIInChI=1S/C12H14ClN3O3/c1-7-5-9(15-12(13)14-7)10(17)16-4-2-3-8(6-16)11(18)19/h5,8H,2-4,6H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyZHQAMMGIHFHECW-QMMMGPOBSA-N
XLogP1.38
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-methylpyrimidin-4-yl)-piperidin-1-ylmethanone
CID 102538212
(3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 30082310
(3S)-1-(2-methyl-1,3-oxazole-4-carbonyl)piperidine-3-carboxylic acid
CID 100802472
(3-methylpiperidin-1-yl)-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109321612
(3R)-1-(4-chloropyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 81118172
(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
CID 120514108
(3R)-1-[2-chloro-6-(methylamino)pyridine-4-carbonyl]piperidine-3-carboxylic acid
CID 99718166
1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 43355862
(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 78996840
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 114219653
[(3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 25488367

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid (CID 114219391) is (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)nc(Cl)n1.
What is the InChIKey of (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is ZHQAMMGIHFHECW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-7-5-9(15-12(13)14-7)10(17)16-4-2-3-8(6-16)11(18)19/h5,8H,2-4,6H2,1H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 283.72 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 114219391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).