3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate

C32H46N6O5 — CID 142016974

About 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate

3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate (PubChem CID 142016974) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate
• PubChem CID: 142016974
• Molecular Formula: C32H46N6O5
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.35
• IUPAC Name: 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate
• SMILES: CC(=O)C(C)(C)N.CC(=O)c1ccccc1.CC1CCN(C(=O)OCCn2nnnc2C(C)COCc2ccccc2)C1
• InChI: InChI=1S/C19H27N5O3.C8H8O.C5H11NO/c1-15-8-9-23(12-15)19(25)27-11-10-24-18(20-21-22-24)16(2)13-26-14-17-6-4-3-5-7-17;1-7(9)8-5-3-2-4-6-8;1-4(7)5(2,3)6/h3-7,15-16H,8-14H2,1-2H3;2-6H,1H3;6H2,1-3H3
• InChIKey: LAVJXUPUIKCUOE-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 142.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate?

The IUPAC name of 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate (CID 142016974) is 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate?

The canonical SMILES for 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate is CC(=O)C(C)(C)N.CC(=O)c1ccccc1.CC1CCN(C(=O)OCCn2nnnc2C(C)COCc2ccccc2)C1.

What is the InChIKey of 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate?

The InChIKey is LAVJXUPUIKCUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3.C8H8O.C5H11NO/c1-15-8-9-23(12-15)19(25)27-11-10-24-18(20-21-22-24)16(2)13-26-14-17-6-4-3-5-7-17;1-7(9)8-5-3-2-4-6-8;1-4(7)5(2,3)6/h3-7,15-16H,8-14H2,1-2H3;2-6H,1H3;6H2,1-3H3.

What are the key properties of 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate?

3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate has a molecular weight of 594.76 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142016974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).