(3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C16H25N3O3 — CID 97121048

IUPAC(3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCCc1nc(N2CCC[C@@](CCOC)(C(=O)O)C2)ncc1C
InChIInChI=1S/C16H25N3O3/c1-4-13-12(2)10-17-15(18-13)19-8-5-6-16(11-19,14(20)21)7-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyIPUQJJPKZDVUBX-INIZCTEOSA-N
MW307.39 g/mol
LogP2.06
Rot. Bonds6

About (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

(3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 97121048) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID97121048
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCCc1nc(N2CCC[C@@](CCOC)(C(=O)O)C2)ncc1C
InChIInChI=1S/C16H25N3O3/c1-4-13-12(2)10-17-15(18-13)19-8-5-6-16(11-19,14(20)21)7-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyIPUQJJPKZDVUBX-INIZCTEOSA-N
XLogP2.06
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97113085
(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97117341
3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 72847501
2-(4-ethyl-5-methylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72937971
(3R)-3-(2-methoxyethyl)-1-(3-methoxypyrazin-2-yl)piperidine-3-carboxylic acid
CID 97128634
1-(4-methoxypyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 63136313
(3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72889337
3-(2-methoxyethyl)-1-pyridazin-3-ylpiperidine-3-carboxylic acid
CID 86283726
(3R)-3-(3-methoxypropyl)-1-(2-methyl-4-pyridinyl)piperidine-3-carboxylic acid
CID 97140737
1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
CID 56872755
1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 86283168
(3R)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 95559913

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 97121048) is (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is CCc1nc(N2CCC[C@@](CCOC)(C(=O)O)C2)ncc1C.
What is the InChIKey of (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is IPUQJJPKZDVUBX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-13-12(2)10-17-15(18-13)19-8-5-6-16(11-19,14(20)21)7-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97121048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).