(3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C16H25N3O3 — CID 97148947

IUPAC(3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(c2nc(C)ncc2C)C1
InChIInChI=1S/C16H25N3O3/c1-12-10-17-13(2)18-14(12)19-8-4-6-16(11-19,15(20)21)7-5-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyOJICLQIEJJKCTD-INIZCTEOSA-N
MW307.39 g/mol
LogP2.19
Rot. Bonds6

About (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

(3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 97148947) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID97148947
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(c2nc(C)ncc2C)C1
InChIInChI=1S/C16H25N3O3/c1-12-10-17-13(2)18-14(12)19-8-4-6-16(11-19,15(20)21)7-5-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyOJICLQIEJJKCTD-INIZCTEOSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-Methyl-2-buten-1-yl)-1-(2-methyl-4-pyrimidinyl)-3-piperidinecarboxylic acid
CID 72937122
[1-[(2-Cyclopropyl-5-pyrimidinyl)carbonyl]-3-(3-methoxypropyl)-3-piperidinyl]methanol
CID 72941342
1-(4-Ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 86283689
[3-(3-Methoxypropyl)-1-(5-pyrimidinylmethyl)-3-piperidinyl]methanol
CID 72927990
(3R)-1-(4-aminopyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97136635
1-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid
CID 72915601
(3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97145067
(3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97145068
1-(5-Fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 104605916
3-Ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 113432068
Ethyl 1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylate
CID 63205771
1-(5-Methylpyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 55161078

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 97148947) is (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is COCCC[C@@]1(C(=O)O)CCCN(c2nc(C)ncc2C)C1.
What is the InChIKey of (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is OJICLQIEJJKCTD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12-10-17-13(2)18-14(12)19-8-4-6-16(11-19,15(20)21)7-5-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
(3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97148947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).