2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

C21H31N3O4 — CID 135332355

IUPAC2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.CC(C)(N)COC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H15NO4.C9H16N2/c1-12(2,13)7-17-11(16)9-6-4-3-5-8(9)10(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h3-6H,7,13H2,1-2H3,(H,14,15);1-8H2
InChIKeyIANGGXVGXNONRV-UHFFFAOYSA-N
MW389.50 g/mol
LogP0.91
Rot. Bonds4

About 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 135332355) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
PubChem CID135332355
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.CC(C)(N)COC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H15NO4.C9H16N2/c1-12(2,13)7-17-11(16)9-6-4-3-5-8(9)10(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h3-6H,7,13H2,1-2H3,(H,14,15);1-8H2
InChIKeyIANGGXVGXNONRV-UHFFFAOYSA-N
XLogP0.91
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (CID 135332355) is 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=[N+](CC1)CCCN2.CC(C)(N)COC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is IANGGXVGXNONRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C9H16N2/c1-12(2,13)7-17-11(16)9-6-4-3-5-8(9)10(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h3-6H,7,13H2,1-2H3,(H,14,15);1-8H2.
What are the key properties of 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 389.50 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 135332355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).