(2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C17H21N3O3 — CID 154866778

IUPAC(2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1cnc(CCNC(=O)[C@H]2C3C=CC(CC3)[C@H]2C(=O)O)nc1
InChIInChI=1S/C17H21N3O3/c1-10-8-19-13(20-9-10)6-7-18-16(21)14-11-2-4-12(5-3-11)15(14)17(22)23/h2,4,8-9,11-12,14-15H,3,5-7H2,1H3,(H,18,21)(H,22,23)/t11?,12?,14-,15+/m0/s1
InChIKeyPBRCVFUNLCXFOO-CXTZMWEQSA-N
MW315.37 g/mol
LogP1.36
Rot. Bonds5

About (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 154866778) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID154866778
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1cnc(CCNC(=O)[C@H]2C3C=CC(CC3)[C@H]2C(=O)O)nc1
InChIInChI=1S/C17H21N3O3/c1-10-8-19-13(20-9-10)6-7-18-16(21)14-11-2-4-12(5-3-11)15(14)17(22)23/h2,4,8-9,11-12,14-15H,3,5-7H2,1H3,(H,18,21)(H,22,23)/t11?,12?,14-,15+/m0/s1
InChIKeyPBRCVFUNLCXFOO-CXTZMWEQSA-N
XLogP1.36
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.36
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 (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 154866778) is (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is Cc1cnc(CCNC(=O)[C@H]2C3C=CC(CC3)[C@H]2C(=O)O)nc1.
What is the InChIKey of (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is PBRCVFUNLCXFOO-CXTZMWEQSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10-8-19-13(20-9-10)6-7-18-16(21)14-11-2-4-12(5-3-11)15(14)17(22)23/h2,4,8-9,11-12,14-15H,3,5-7H2,1H3,(H,18,21)(H,22,23)/t11?,12?,14-,15+/m0/s1.
What are the key properties of (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-(5-methylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 154866778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).