ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate

C26H25N3O8S — CID 10951639

IUPACethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C[C@@H]2C[C@@H](OC(=O)c3ccccc3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C26H25N3O8S/c1-2-35-25(31)22-16-38-23(27-22)13-20-12-21(37-24(30)18-6-4-3-5-7-18)14-28(20)26(32)36-15-17-8-10-19(11-9-17)29(33)34/h3-11,16,20-21H,2,12-15H2,1H3/t20-,21+/m0/s1
InChIKeyVAEIEGXOQXXAIV-LEWJYISDSA-N
MW539.57 g/mol
LogP4.41
Rot. Bonds9

About ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 10951639) has the molecular formula C26H25N3O8S and a molecular weight of 539.57 g/mol. Its IUPAC name is ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID10951639
Molecular FormulaC26H25N3O8S
Molecular Weight539.57 g/mol
Exact Mass539.14
IUPAC Nameethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C[C@@H]2C[C@@H](OC(=O)c3ccccc3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C26H25N3O8S/c1-2-35-25(31)22-16-38-23(27-22)13-20-12-21(37-24(30)18-6-4-3-5-7-18)14-28(20)26(32)36-15-17-8-10-19(11-9-17)29(33)34/h3-11,16,20-21H,2,12-15H2,1H3/t20-,21+/m0/s1
InChIKeyVAEIEGXOQXXAIV-LEWJYISDSA-N
XLogP4.41
TPSA138.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate (CID 10951639) is ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C[C@@H]2C[C@@H](OC(=O)c3ccccc3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VAEIEGXOQXXAIV-LEWJYISDSA-N. The full InChI is InChI=1S/C26H25N3O8S/c1-2-35-25(31)22-16-38-23(27-22)13-20-12-21(37-24(30)18-6-4-3-5-7-18)14-28(20)26(32)36-15-17-8-10-19(11-9-17)29(33)34/h3-11,16,20-21H,2,12-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 539.57 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,4R)-4-benzoyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10951639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).