ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate

C19H32N2O4 — CID 158518217

IUPACditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CCCCC2=NCCCN21
InChIInChI=1S/C19H32N2O4/c1-17(2,3)24-15(22)19(16(23)25-18(4,5)6)11-8-7-10-14-20-12-9-13-21(14)19/h7-13H2,1-6H3
InChIKeyHLWVLKPFLCXPAQ-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.09
Rot. Bonds2

About ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate

ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate (PubChem CID 158518217) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate
PubChem CID158518217
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Nameditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CCCCC2=NCCCN21
InChIInChI=1S/C19H32N2O4/c1-17(2,3)24-15(22)19(16(23)25-18(4,5)6)11-8-7-10-14-20-12-9-13-21(14)19/h7-13H2,1-6H3
InChIKeyHLWVLKPFLCXPAQ-UHFFFAOYSA-N
XLogP3.09
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate?
The IUPAC name of ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate (CID 158518217) is ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate?
The canonical SMILES for ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CCCCC2=NCCCN21.
What is the InChIKey of ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate?
The InChIKey is HLWVLKPFLCXPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-17(2,3)24-15(22)19(16(23)25-18(4,5)6)11-8-7-10-14-20-12-9-13-21(14)19/h7-13H2,1-6H3.
What are the key properties of ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate?
ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate has a molecular weight of 352.48 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate is sourced from PubChem (CID 158518217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).