(3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

C19H25N3O4 — CID 97148843

IUPAC(3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C19H25N3O4/c1-12(2)6-8-19(18(25)26)7-3-9-22(11-19)17(24)14-10-20-15(13-4-5-13)21-16(14)23/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,25,26)(H,20,21,23)/t19-/m1/s1
InChIKeyLTCSMZDYORWBRS-LJQANCHMSA-N
MW359.43 g/mol
LogP2.31
Rot. Bonds5

About (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

(3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 97148843) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID97148843
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C19H25N3O4/c1-12(2)6-8-19(18(25)26)7-3-9-22(11-19)17(24)14-10-20-15(13-4-5-13)21-16(14)23/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,25,26)(H,20,21,23)/t19-/m1/s1
InChIKeyLTCSMZDYORWBRS-LJQANCHMSA-N
XLogP2.31
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (CID 97148843) is (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is CC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1.
What is the InChIKey of (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is LTCSMZDYORWBRS-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-12(2)6-8-19(18(25)26)7-3-9-22(11-19)17(24)14-10-20-15(13-4-5-13)21-16(14)23/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,25,26)(H,20,21,23)/t19-/m1/s1.
What are the key properties of (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
(3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97148843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).