(4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate

C22H25N3O8 — CID 15671490

IUPAC(4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@H](O)C[C@H]2CNC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25N3O8/c1-31-20-8-4-16(5-9-20)14-33-22(28)24-12-19(26)10-18(24)11-23-21(27)32-13-15-2-6-17(7-3-15)25(29)30/h2-9,18-19,26H,10-14H2,1H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyFJLDHXWLKABGAH-RBUKOAKNSA-N
MW459.46 g/mol
LogP2.60
Rot. Bonds8

About (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate

(4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 15671490) has the molecular formula C22H25N3O8 and a molecular weight of 459.46 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID15671490
Molecular FormulaC22H25N3O8
Molecular Weight459.46 g/mol
Exact Mass459.16
IUPAC Name(4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@H](O)C[C@H]2CNC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25N3O8/c1-31-20-8-4-16(5-9-20)14-33-22(28)24-12-19(26)10-18(24)11-23-21(27)32-13-15-2-6-17(7-3-15)25(29)30/h2-9,18-19,26H,10-14H2,1H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyFJLDHXWLKABGAH-RBUKOAKNSA-N
XLogP2.60
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate (CID 15671490) is (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate is COc1ccc(COC(=O)N2C[C@H](O)C[C@H]2CNC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FJLDHXWLKABGAH-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H25N3O8/c1-31-20-8-4-16(5-9-20)14-33-22(28)24-12-19(26)10-18(24)11-23-21(27)32-13-15-2-6-17(7-3-15)25(29)30/h2-9,18-19,26H,10-14H2,1H3,(H,23,27)/t18-,19+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15671490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).