ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate

C25H25N5O8 — CID 155745524

IUPACethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2[C@H](Oc3ccc(-c4nnn(C)c4COC(=O)Oc4ccc([N+](=O)[O-])cc4)nc3)CC[C@@H]12
InChIInChI=1S/C25H25N5O8/c1-3-35-24(31)22-17-9-11-20(21(17)22)37-16-8-10-18(26-12-16)23-19(29(2)28-27-23)13-36-25(32)38-15-6-4-14(5-7-15)30(33)34/h4-8,10,12,17,20-22H,3,9,11,13H2,1-2H3/t17-,20-,21-,22?/m1/s1
InChIKeyUAISROZYEKFKMD-BRETVVRTSA-N
MW523.50 g/mol
LogP3.47
Rot. Bonds9

About ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 155745524) has the molecular formula C25H25N5O8 and a molecular weight of 523.50 g/mol. Its IUPAC name is ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
PubChem CID155745524
Molecular FormulaC25H25N5O8
Molecular Weight523.50 g/mol
Exact Mass523.17
IUPAC Nameethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2[C@H](Oc3ccc(-c4nnn(C)c4COC(=O)Oc4ccc([N+](=O)[O-])cc4)nc3)CC[C@@H]12
InChIInChI=1S/C25H25N5O8/c1-3-35-24(31)22-17-9-11-20(21(17)22)37-16-8-10-18(26-12-16)23-19(29(2)28-27-23)13-36-25(32)38-15-6-4-14(5-7-15)30(33)34/h4-8,10,12,17,20-22H,3,9,11,13H2,1-2H3/t17-,20-,21-,22?/m1/s1
InChIKeyUAISROZYEKFKMD-BRETVVRTSA-N
XLogP3.47
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate (CID 155745524) is ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@H]2[C@H](Oc3ccc(-c4nnn(C)c4COC(=O)Oc4ccc([N+](=O)[O-])cc4)nc3)CC[C@@H]12.
What is the InChIKey of ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is UAISROZYEKFKMD-BRETVVRTSA-N. The full InChI is InChI=1S/C25H25N5O8/c1-3-35-24(31)22-17-9-11-20(21(17)22)37-16-8-10-18(26-12-16)23-19(29(2)28-27-23)13-36-25(32)38-15-6-4-14(5-7-15)30(33)34/h4-8,10,12,17,20-22H,3,9,11,13H2,1-2H3/t17-,20-,21-,22?/m1/s1.
What are the key properties of ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 523.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 155745524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).