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

C25H25N5O8 — CID 163282762

IUPACmethyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccc(-c3nnn(C)c3COC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2C)[C@H]2C[C@H]21
InChIInChI=1S/C25H25N5O8/c1-13-21(38-22-11-18(24(31)35-3)16-10-17(16)22)9-8-19(26-13)23-20(29(2)28-27-23)12-36-25(32)37-15-6-4-14(5-7-15)30(33)34/h4-9,16-18,22H,10-12H2,1-3H3/t16-,17+,18+,22+/m1/s1
InChIKeyABYFXIQTDALZKV-MSQSPTIYSA-N
MW523.50 g/mol
LogP3.39
Rot. Bonds8

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

methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 163282762) has the molecular formula C25H25N5O8 and a molecular weight of 523.50 g/mol. Its IUPAC name is methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate
PubChem CID163282762
Molecular FormulaC25H25N5O8
Molecular Weight523.50 g/mol
Exact Mass523.17
IUPAC Namemethyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccc(-c3nnn(C)c3COC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2C)[C@H]2C[C@H]21
InChIInChI=1S/C25H25N5O8/c1-13-21(38-22-11-18(24(31)35-3)16-10-17(16)22)9-8-19(26-13)23-20(29(2)28-27-23)12-36-25(32)37-15-6-4-14(5-7-15)30(33)34/h4-9,16-18,22H,10-12H2,1-3H3/t16-,17+,18+,22+/m1/s1
InChIKeyABYFXIQTDALZKV-MSQSPTIYSA-N
XLogP3.39
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 53.39
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 methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate (CID 163282762) is methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@H]1C[C@H](Oc2ccc(-c3nnn(C)c3COC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2C)[C@H]2C[C@H]21.
What is the InChIKey of methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is ABYFXIQTDALZKV-MSQSPTIYSA-N. The full InChI is InChI=1S/C25H25N5O8/c1-13-21(38-22-11-18(24(31)35-3)16-10-17(16)22)9-8-19(26-13)23-20(29(2)28-27-23)12-36-25(32)37-15-6-4-14(5-7-15)30(33)34/h4-9,16-18,22H,10-12H2,1-3H3/t16-,17+,18+,22+/m1/s1.
What are the key properties of methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 523.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 163282762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).