(4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane

C11H19NO5 — CID 101014290

IUPAC(4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane
SMILESC/C=C/CO[C@H](C[N+](=O)[O-])[C@@H]1COC(C)(C)O1
InChIInChI=1S/C11H19NO5/c1-4-5-6-15-9(7-12(13)14)10-8-16-11(2,3)17-10/h4-5,9-10H,6-8H2,1-3H3/b5-4+/t9-,10+/m1/s1
InChIKeyCURQPKIBVYMMFV-CFUOYWMPSA-N
MW245.27 g/mol
LogP1.38
Rot. Bonds6

About (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 101014290) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID101014290
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane
SMILESC/C=C/CO[C@H](C[N+](=O)[O-])[C@@H]1COC(C)(C)O1
InChIInChI=1S/C11H19NO5/c1-4-5-6-15-9(7-12(13)14)10-8-16-11(2,3)17-10/h4-5,9-10H,6-8H2,1-3H3/b5-4+/t9-,10+/m1/s1
InChIKeyCURQPKIBVYMMFV-CFUOYWMPSA-N
XLogP1.38
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
CID 102288291
bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate
CID 176887438
(2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158333252
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
CID 11290277
2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane
CID 13425316
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 604101
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 10986767
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
dipotassium;bis(sulfanylidene)-λ4-sulfane;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;(4R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde;(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol;(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol;hydride;nitromethane;oxido formate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
CID 160954138
1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane (CID 101014290) is (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane is C/C=C/CO[C@H](C[N+](=O)[O-])[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is CURQPKIBVYMMFV-CFUOYWMPSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-5-6-15-9(7-12(13)14)10-8-16-11(2,3)17-10/h4-5,9-10H,6-8H2,1-3H3/b5-4+/t9-,10+/m1/s1.
What are the key properties of (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 245.27 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 101014290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).