(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C17H25N3O3 — CID 97135193

IUPAC(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@]1(C(=O)O)CCCN(c2cc(C3CC3)ncn2)C1
InChIInChI=1S/C17H25N3O3/c1-23-9-3-7-17(16(21)22)6-2-8-20(11-17)15-10-14(13-4-5-13)18-12-19-15/h10,12-13H,2-9,11H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyMRAPSBKVGFKVMY-QGZVFWFLSA-N
MW319.41 g/mol
LogP2.45
Rot. Bonds7

About (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 97135193) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID97135193
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@]1(C(=O)O)CCCN(c2cc(C3CC3)ncn2)C1
InChIInChI=1S/C17H25N3O3/c1-23-9-3-7-17(16(21)22)6-2-8-20(11-17)15-10-14(13-4-5-13)18-12-19-15/h10,12-13H,2-9,11H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyMRAPSBKVGFKVMY-QGZVFWFLSA-N
XLogP2.45
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.45
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

8-(6-Cyclopropyl-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56901714
3-Ethyl-1-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72842446
1-(4-Ethyl-5-methyl-2-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72865186
1-(4-Ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 86283689
1-(6-Cyclopropylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 91623620
[(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 97131261
(4R)-2-(6-cyclopropylpyrimidin-4-yl)-2-azaspiro[4.5]decane-4-carboxylic acid
CID 129524488
(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 164632400
1-[6-Isopropyl-2-(trifluoromethyl)pyrimidin-4-YL]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 56880246
3-(3-Methoxypropyl)-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72909676
(3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 95559912
(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 (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 97135193) is (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is COCCC[C@]1(C(=O)O)CCCN(c2cc(C3CC3)ncn2)C1.
What is the InChIKey of (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is MRAPSBKVGFKVMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-23-9-3-7-17(16(21)22)6-2-8-20(11-17)15-10-14(13-4-5-13)18-12-19-15/h10,12-13H,2-9,11H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97135193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).