tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate

C17H22O3 — CID 101156161

IUPACtert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate
SMILESC[C@@H]1[C@@H](CC(=O)c2ccccc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22O3/c1-11-13(15(11)16(19)20-17(2,3)4)10-14(18)12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3/t11-,13-,15-/m1/s1
InChIKeyKXRJTWAFZCUPCU-UXIGCNINSA-N
MW274.36 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate

tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate (PubChem CID 101156161) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate
PubChem CID101156161
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nametert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate
SMILESC[C@@H]1[C@@H](CC(=O)c2ccccc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22O3/c1-11-13(15(11)16(19)20-17(2,3)4)10-14(18)12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3/t11-,13-,15-/m1/s1
InChIKeyKXRJTWAFZCUPCU-UXIGCNINSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one
CID 11790611
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
CID 162139404
CID 162139404
benzoic acid;tert-butyl acetate
CID 143820890
2-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-1-phenylethanone
CID 10921866
2-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-1-phenylethanone
CID 101099857
3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one
CID 86227481
tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139805804
tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
CID 134947277
ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate
CID 139641956

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate (CID 101156161) is tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate is C[C@@H]1[C@@H](CC(=O)c2ccccc2)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate?
The InChIKey is KXRJTWAFZCUPCU-UXIGCNINSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-13(15(11)16(19)20-17(2,3)4)10-14(18)12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3/t11-,13-,15-/m1/s1.
What are the key properties of tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate?
tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate is sourced from PubChem (CID 101156161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).