Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole

C₂₁H₃₀Cl₂N₄O₂ — CID 159328596

About Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole

Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole (PubChem CID 159328596) has the molecular formula C₂₁H₃₀Cl₂N₄O₂ and a molecular weight of 441.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole.

Molecular Properties

• Compound Name: Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole
• PubChem CID: 159328596
• Molecular Formula: C₂₁H₃₀Cl₂N₄O₂
• Molecular Weight: 441.40 g/mol
• Exact Mass: 440.17
• IUPAC Name: tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Cl)C1.ClC1=CN=C([C@@H]2CCCN2)C1
• InChI: InChI=1S/C13H19ClN2O2.C8H11ClN2/c1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10;9-6-4-8(11-5-6)7-2-1-3-10-7/h8,11H,4-7H2,1-3H3;5,7,10H,1-4H2/t11-;7-/m00/s1
• InChIKey: LERNPRHKYGEBRB-VNZOWGDASA-N
• XLogP: 4.97
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.40
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole?

The IUPAC name of Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole (CID 159328596) is tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole.

What is the SMILES notation for Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole?

The canonical SMILES for Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Cl)C1.ClC1=CN=C([C@@H]2CCCN2)C1.

What is the InChIKey of Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole?

The InChIKey is LERNPRHKYGEBRB-VNZOWGDASA-N. The full InChI is InChI=1S/C13H19ClN2O2.C8H11ClN2/c1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10;9-6-4-8(11-5-6)7-2-1-3-10-7/h8,11H,4-7H2,1-3H3;5,7,10H,1-4H2/t11-;7-/m00/s1.

What are the key properties of Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole?

Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole has a molecular weight of 441.40 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole is sourced from PubChem (CID 159328596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159328596 — identifiers, structure, computed properties (public domain)

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