trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate

C15H18O3 — CID 12996560

IUPACtrans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-15(2,3)18-14(17)12-9-11(12)13(16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1
InChIKeySYLDGGLSKQADTC-RYUDHWBXSA-N
MW246.31 g/mol
LogP2.85
Rot. Bonds3

About trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate (PubChem CID 12996560) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
PubChem CID12996560
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nametrans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-15(2,3)18-14(17)12-9-11(12)13(16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1
InChIKeySYLDGGLSKQADTC-RYUDHWBXSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 54203186
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 102245107
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 101048747
tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate
CID 67870616
trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 12068985
tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate
CID 66677848
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate (CID 12996560) is trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate?
The InChIKey is SYLDGGLSKQADTC-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2,3)18-14(17)12-9-11(12)13(16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate is sourced from PubChem (CID 12996560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).