benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

C24H21ClN4O6 — CID 23582112

About benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23582112) has the molecular formula C24H21ClN4O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 23582112
• Molecular Formula: C24H21ClN4O6
• Molecular Weight: 496.91 g/mol
• Exact Mass: 496.11
• IUPAC Name: benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1cc(Oc2cncc(Cl)c2)cc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H21ClN4O6/c25-17-9-21(14-26-13-17)35-20-11-18(10-19(12-20)29(32)33)27-23(30)22-7-4-8-28(22)24(31)34-15-16-5-2-1-3-6-16/h1-3,5-6,9-14,22H,4,7-8,15H2,(H,27,30)/t22-/m0/s1
• InChIKey: NKDOBDALHRJDKV-QFIPXVFZSA-N
• XLogP: 5.18
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.91
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 23582112) is benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1cc(Oc2cncc(Cl)c2)cc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is NKDOBDALHRJDKV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21ClN4O6/c25-17-9-21(14-26-13-17)35-20-11-18(10-19(12-20)29(32)33)27-23(30)22-7-4-8-28(22)24(31)34-15-16-5-2-1-3-6-16/h1-3,5-6,9-14,22H,4,7-8,15H2,(H,27,30)/t22-/m0/s1.

What are the key properties of benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 496.91 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23582112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).