[(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate

C18H19NO5 — CID 11652821

IUPAC[(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate
SMILESCC(=O)O[C@@](C)(C#Cc1ccc([N+](=O)[O-])cc1)[C@@]12CCCC[C@@H]1O2
InChIInChI=1S/C18H19NO5/c1-13(20)23-17(2,18-11-4-3-5-16(18)24-18)12-10-14-6-8-15(9-7-14)19(21)22/h6-9,16H,3-5,11H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyLRKNLTTYKWGESO-OKZBNKHCSA-N
MW329.35 g/mol
LogP2.98
Rot. Bonds3

About [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate

[(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate (PubChem CID 11652821) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate
PubChem CID11652821
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate
SMILESCC(=O)O[C@@](C)(C#Cc1ccc([N+](=O)[O-])cc1)[C@@]12CCCC[C@@H]1O2
InChIInChI=1S/C18H19NO5/c1-13(20)23-17(2,18-11-4-3-5-16(18)24-18)12-10-14-6-8-15(9-7-14)19(21)22/h6-9,16H,3-5,11H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyLRKNLTTYKWGESO-OKZBNKHCSA-N
XLogP2.98
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.98
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
CID 175112896
1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol
CID 23345642
2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate
CID 21234180
3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
CID 132576096
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate
CID 98555221
[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-nitrobenzoate
CID 175035058
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
CID 21049442
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 101087693

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate?
The IUPAC name of [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate (CID 11652821) is [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate.
What is the SMILES notation for [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate?
The canonical SMILES for [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate is CC(=O)O[C@@](C)(C#Cc1ccc([N+](=O)[O-])cc1)[C@@]12CCCC[C@@H]1O2.
What is the InChIKey of [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate?
The InChIKey is LRKNLTTYKWGESO-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H19NO5/c1-13(20)23-17(2,18-11-4-3-5-16(18)24-18)12-10-14-6-8-15(9-7-14)19(21)22/h6-9,16H,3-5,11H2,1-2H3/t16-,17-,18+/m0/s1.
What are the key properties of [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate?
[(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate has a molecular weight of 329.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate is sourced from PubChem (CID 11652821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).