[(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate

C25H26N2O7 — CID 139093019

IUPAC[(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)C2CCCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O7/c1-15(34-25(29)18-12-19(26(30)31)14-20(13-18)27(32)33)21-22(16-8-4-2-5-9-16)23(21)24(28)17-10-6-3-7-11-17/h2,4-5,8-9,12-15,17,21-23H,3,6-7,10-11H2,1H3/t15-,21-,22-,23-/m1/s1
InChIKeyOMRUFDWLYCUCJS-FNOORWRPSA-N
MW466.49 g/mol
LogP5.23
Rot. Bonds8

About [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate

[(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate (PubChem CID 139093019) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate
PubChem CID139093019
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name[(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)C2CCCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O7/c1-15(34-25(29)18-12-19(26(30)31)14-20(13-18)27(32)33)21-22(16-8-4-2-5-9-16)23(21)24(28)17-10-6-3-7-11-17/h2,4-5,8-9,12-15,17,21-23H,3,6-7,10-11H2,1H3/t15-,21-,22-,23-/m1/s1
InChIKeyOMRUFDWLYCUCJS-FNOORWRPSA-N
XLogP5.23
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate with MolForge

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Related Compounds

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CID 139094062
[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate
CID 44726304
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
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[(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate
CID 86749722
3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 119185456
(dicyclohexylamino) 3-nitrobenzoate
CID 174450563
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
CID 163526605
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate
CID 169384704

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate (CID 139093019) is [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)C2CCCCC2)[C@@H]1c1ccccc1.
What is the InChIKey of [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate?
The InChIKey is OMRUFDWLYCUCJS-FNOORWRPSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-15(34-25(29)18-12-19(26(30)31)14-20(13-18)27(32)33)21-22(16-8-4-2-5-9-16)23(21)24(28)17-10-6-3-7-11-17/h2,4-5,8-9,12-15,17,21-23H,3,6-7,10-11H2,1H3/t15-,21-,22-,23-/m1/s1.
What are the key properties of [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate?
[(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate has a molecular weight of 466.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139093019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).