(4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane

C10H13BrO2 — CID 137440943

IUPAC(4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H]([C@H]2C[C@@H]2C#CBr)O1
InChIInChI=1S/C10H13BrO2/c1-10(2)12-6-9(13-10)8-5-7(8)3-4-11/h7-9H,5-6H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyMWSIBWGPKPRCNR-CIUDSAMLSA-N
MW245.12 g/mol
LogP2.13
Rot. Bonds1

About (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 137440943) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID137440943
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name(4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H]([C@H]2C[C@@H]2C#CBr)O1
InChIInChI=1S/C10H13BrO2/c1-10(2)12-6-9(13-10)8-5-7(8)3-4-11/h7-9H,5-6H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyMWSIBWGPKPRCNR-CIUDSAMLSA-N
XLogP2.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylcyclopentyl]-2,2-dimethyl-1,3-dioxolane
CID 70943603
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]methanol
CID 85125788
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71166935
[(1S,3R,4R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)cyclopentyl]methanol
CID 142059683
tert-butyl-[[(1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]methoxy]-dimethylsilane
CID 102183768
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
CID 55303426
trans-tert-butyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate;trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 158452433
(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
CID 11029957
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane
CID 121404200
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane (CID 137440943) is (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@@H]([C@H]2C[C@@H]2C#CBr)O1.
What is the InChIKey of (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is MWSIBWGPKPRCNR-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-10(2)12-6-9(13-10)8-5-7(8)3-4-11/h7-9H,5-6H2,1-2H3/t7-,8-,9-/m0/s1.
What are the key properties of (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 245.12 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,2S)-2-(2-bromoethynyl)cyclopropyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 137440943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).