(3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C20H23N3O5 — CID 97137758

IUPAC(3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccccc2N2CCC(=O)NC2=O)C1
InChIInChI=1S/C20H23N3O5/c1-2-9-20(18(26)27)10-5-11-22(13-20)17(25)14-6-3-4-7-15(14)23-12-8-16(24)21-19(23)28/h2-4,6-7H,1,5,8-13H2,(H,26,27)(H,21,24,28)/t20-/m0/s1
InChIKeyJZQUFAZMTSARHY-FQEVSTJZSA-N
MW385.42 g/mol
LogP2.02
Rot. Bonds5

About (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid

(3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97137758) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97137758
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccccc2N2CCC(=O)NC2=O)C1
InChIInChI=1S/C20H23N3O5/c1-2-9-20(18(26)27)10-5-11-22(13-20)17(25)14-6-3-4-7-15(14)23-12-8-16(24)21-19(23)28/h2-4,6-7H,1,5,8-13H2,(H,26,27)(H,21,24,28)/t20-/m0/s1
InChIKeyJZQUFAZMTSARHY-FQEVSTJZSA-N
XLogP2.02
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97137758) is (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccccc2N2CCC(=O)NC2=O)C1.
What is the InChIKey of (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is JZQUFAZMTSARHY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-2-9-20(18(26)27)10-5-11-22(13-20)17(25)14-6-3-4-7-15(14)23-12-8-16(24)21-19(23)28/h2-4,6-7H,1,5,8-13H2,(H,26,27)(H,21,24,28)/t20-/m0/s1.
What are the key properties of (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
(3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97137758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).