[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate

C21H18N2O8 — CID 98554477

IUPAC[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@]12CC[C@]1(COC(=O)c1ccc([N+](=O)[O-])cc1)C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O8/c24-18(14-1-5-16(6-2-14)22(26)27)30-12-20-9-10-21(20,11-20)13-31-19(25)15-3-7-17(8-4-15)23(28)29/h1-8H,9-13H2/t20-,21-/m1/s1
InChIKeyJHYRZAPTWAJSDK-NHCUHLMSSA-N
MW426.38 g/mol
LogP3.69
Rot. Bonds8

About [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate

[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate (PubChem CID 98554477) has the molecular formula C21H18N2O8 and a molecular weight of 426.38 g/mol. Its IUPAC name is [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
PubChem CID98554477
Molecular FormulaC21H18N2O8
Molecular Weight426.38 g/mol
Exact Mass426.11
IUPAC Name[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@]12CC[C@]1(COC(=O)c1ccc([N+](=O)[O-])cc1)C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O8/c24-18(14-1-5-16(6-2-14)22(26)27)30-12-20-9-10-21(20,11-20)13-31-19(25)15-3-7-17(8-4-15)23(28)29/h1-8H,9-13H2/t20-,21-/m1/s1
InChIKeyJHYRZAPTWAJSDK-NHCUHLMSSA-N
XLogP3.69
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
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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Related Compounds

[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
CID 7298319
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
acetyloxymethyl 4-nitrobenzoate
CID 141015778
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
[(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate
CID 98633911
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615
2-oxobutyl 4-nitrobenzoate
CID 121296257
2-cyanoethyl 4-nitrobenzoate
CID 71397538
[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate
CID 11302525
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate?
The IUPAC name of [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate (CID 98554477) is [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate?
The canonical SMILES for [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate is O=C(OC[C@]12CC[C@]1(COC(=O)c1ccc([N+](=O)[O-])cc1)C2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate?
The InChIKey is JHYRZAPTWAJSDK-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H18N2O8/c24-18(14-1-5-16(6-2-14)22(26)27)30-12-20-9-10-21(20,11-20)13-31-19(25)15-3-7-17(8-4-15)23(28)29/h1-8H,9-13H2/t20-,21-/m1/s1.
What are the key properties of [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate?
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate has a molecular weight of 426.38 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate is sourced from PubChem (CID 98554477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).