cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate

C17H23BrO2 — CID 102232951

IUPACcis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)C(OC(=O)[C@]1(Br)C[C@H]1c1ccccc1)C(C)C
InChIInChI=1S/C17H23BrO2/c1-11(2)15(12(3)4)20-16(19)17(18)10-14(17)13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3/t14-,17-/m0/s1
InChIKeyQXEAWUNGDDLXEG-YOEHRIQHSA-N
MW339.27 g/mol
LogP4.53
Rot. Bonds5

About cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate

cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate (PubChem CID 102232951) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate
PubChem CID102232951
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Namecis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)C(OC(=O)[C@]1(Br)C[C@H]1c1ccccc1)C(C)C
InChIInChI=1S/C17H23BrO2/c1-11(2)15(12(3)4)20-16(19)17(18)10-14(17)13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3/t14-,17-/m0/s1
InChIKeyQXEAWUNGDDLXEG-YOEHRIQHSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10881194
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
2,4-dimethylpentan-3-yl (1R)-1-methyl-2-phenylcycloprop-2-ene-1-carboxylate
CID 102420758
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
2-[1-(1-carboxyethyl)-2-phenylcyclopropyl]propanoic acid
CID 70602858
trans-methyl (1S,2R)-2-phenyl-1-tri(propan-2-yl)silylcyclopropane-1-carboxylate
CID 102019751
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
trans-(1S,2R)-1-methyl-2-phenyl-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
CID 102327290

Frequently Asked Questions

What is the IUPAC name of cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate (CID 102232951) is cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate is CC(C)C(OC(=O)[C@]1(Br)C[C@H]1c1ccccc1)C(C)C.
What is the InChIKey of cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate?
The InChIKey is QXEAWUNGDDLXEG-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-11(2)15(12(3)4)20-16(19)17(18)10-14(17)13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate?
cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate has a molecular weight of 339.27 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 102232951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).