[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate

C18H23NO5 — CID 15316615

IUPAC[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
SMILESC[C@@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)O[C@]1(C)C1CCCCC1
InChIInChI=1S/C18H23NO5/c1-17(18(2,24-17)14-6-4-3-5-7-14)12-23-16(20)13-8-10-15(11-9-13)19(21)22/h8-11,14H,3-7,12H2,1-2H3/t17-,18+/m0/s1
InChIKeyYHUGBEAFKNBIDC-ZWKOTPCHSA-N
MW333.38 g/mol
LogP3.88
Rot. Bonds5

About [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate

[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate (PubChem CID 15316615) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
PubChem CID15316615
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
SMILESC[C@@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)O[C@]1(C)C1CCCCC1
InChIInChI=1S/C18H23NO5/c1-17(18(2,24-17)14-6-4-3-5-7-14)12-23-16(20)13-8-10-15(11-9-13)19(21)22/h8-11,14H,3-7,12H2,1-2H3/t17-,18+/m0/s1
InChIKeyYHUGBEAFKNBIDC-ZWKOTPCHSA-N
XLogP3.88
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate
CID 11302525
(2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate
CID 15316620
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
CID 7298319
[(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
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
CID 7054309

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate (CID 15316615) is [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate is C[C@@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)O[C@]1(C)C1CCCCC1.
What is the InChIKey of [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate?
The InChIKey is YHUGBEAFKNBIDC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H23NO5/c1-17(18(2,24-17)14-6-4-3-5-7-14)12-23-16(20)13-8-10-15(11-9-13)19(21)22/h8-11,14H,3-7,12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate?
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate has a molecular weight of 333.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 15316615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).