(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate

C15H19NO7 — CID 160721887

IUPAC(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCOC1)c1ccc([N+](=O)[O-])cc1.O[C@@H]1CCOC1
InChIInChI=1S/C11H11NO5.C4H8O2/c13-11(17-10-5-6-16-7-10)8-1-3-9(4-2-8)12(14)15;5-4-1-2-6-3-4/h1-4,10H,5-7H2;4-5H,1-3H2/t10-;4-/m11/s1
InChIKeyRTFBMVJQOYJBNT-YRKUKBCSSA-N
MW325.32 g/mol
LogP1.31
Rot. Bonds3

About (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate

(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate (PubChem CID 160721887) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
PubChem CID160721887
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCOC1)c1ccc([N+](=O)[O-])cc1.O[C@@H]1CCOC1
InChIInChI=1S/C11H11NO5.C4H8O2/c13-11(17-10-5-6-16-7-10)8-1-3-9(4-2-8)12(14)15;5-4-1-2-6-3-4/h1-4,10H,5-7H2;4-5H,1-3H2/t10-;4-/m11/s1
InChIKeyRTFBMVJQOYJBNT-YRKUKBCSSA-N
XLogP1.31
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(3S)-oxolan-3-yl] N-(4-nitrophenyl)carbamate
CID 20775674
oxolan-3-yl 4-aminobenzoate
CID 63558656
[(3S)-oxolan-3-yl] 4-chlorobenzoate
CID 95615076
oxolan-3-yl 4-fluorobenzoate
CID 63663417
[(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate
CID 86819658
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
oxolan-3-yl 3,4-dimethylbenzoate
CID 130399833
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682

Frequently Asked Questions

What is the IUPAC name of (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate?
The IUPAC name of (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate (CID 160721887) is (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate?
The canonical SMILES for (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate is O=C(O[C@@H]1CCOC1)c1ccc([N+](=O)[O-])cc1.O[C@@H]1CCOC1.
What is the InChIKey of (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate?
The InChIKey is RTFBMVJQOYJBNT-YRKUKBCSSA-N. The full InChI is InChI=1S/C11H11NO5.C4H8O2/c13-11(17-10-5-6-16-7-10)8-1-3-9(4-2-8)12(14)15;5-4-1-2-6-3-4/h1-4,10H,5-7H2;4-5H,1-3H2/t10-;4-/m11/s1.
What are the key properties of (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate?
(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate has a molecular weight of 325.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 160721887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).