tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride

C19H32ClN5O4 — CID 154585325

About tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride

tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride (PubChem CID 154585325) has the molecular formula C19H32ClN5O4 and a molecular weight of 429.95 g/mol. Its IUPAC name is tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride
• PubChem CID: 154585325
• Molecular Formula: C19H32ClN5O4
• Molecular Weight: 429.95 g/mol
• Exact Mass: 429.21
• IUPAC Name: tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride
• SMILES: CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)NCCn1cc[n+](C)c1.[Cl-]
• InChI: InChI=1S/C19H31N5O4.ClH/c1-14(16(25)20-8-10-23-12-11-22(5)13-23)21-17(26)15-7-6-9-24(15)18(27)28-19(2,3)4;/h11-15H,6-10H2,1-5H3,(H-,20,21,25,26);1H
• InChIKey: TXVPNNJVXAAXCT-UHFFFAOYSA-N
• XLogP: -2.66
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.95
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride?

The IUPAC name of tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride (CID 154585325) is tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride.

What is the SMILES notation for tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride?

The canonical SMILES for tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride is CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)NCCn1cc[n+](C)c1.[Cl-].

What is the InChIKey of tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride?

The InChIKey is TXVPNNJVXAAXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4.ClH/c1-14(16(25)20-8-10-23-12-11-22(5)13-23)21-17(26)15-7-6-9-24(15)18(27)28-19(2,3)4;/h11-15H,6-10H2,1-5H3,(H-,20,21,25,26);1H.

What are the key properties of tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride?

tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride has a molecular weight of 429.95 g/mol, XLogP of -2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride is sourced from PubChem (CID 154585325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).