molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate

C21H27N3O4 — CID 160743049

About molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate

molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate (PubChem CID 160743049) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
• PubChem CID: 160743049
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
• SMILES: C#CCOC(=O)N1CCC(N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.[H][H]
• InChI: InChI=1S/C21H25N3O4.H2/c1-2-15-27-20(26)24-11-7-16(8-12-24)23-13-9-21(10-14-23)17-5-3-4-6-18(17)22-19(25)28-21;/h1,3-6,16H,7-15H2,(H,22,25);1H
• InChIKey: RVVMJPOIKMMEBS-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?

The IUPAC name of molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate (CID 160743049) is molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate.

What is the SMILES notation for molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?

The canonical SMILES for molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate is C#CCOC(=O)N1CCC(N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.[H][H].

What is the InChIKey of molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?

The InChIKey is RVVMJPOIKMMEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.H2/c1-2-15-27-20(26)24-11-7-16(8-12-24)23-13-9-21(10-14-23)17-5-3-4-6-18(17)22-19(25)28-21;/h1,3-6,16H,7-15H2,(H,22,25);1H.

What are the key properties of molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?

molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate is sourced from PubChem (CID 160743049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).