trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate

C21H24O3 — CID 101048747

IUPACtrans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)[C@H]1C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H24O3/c22-19(16-4-2-1-3-5-16)17-9-18(17)20(23)24-21-10-13-6-14(11-21)8-15(7-13)12-21/h1-5,13-15,17-18H,6-12H2/t13?,14?,15?,17-,18-,21?/m0/s1
InChIKeyNQCNZYNIEKNLGG-QUUFEMHMSA-N
MW324.42 g/mol
LogP4.02
Rot. Bonds4

About trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate

trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate (PubChem CID 101048747) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
PubChem CID101048747
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Nametrans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)[C@H]1C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H24O3/c22-19(16-4-2-1-3-5-16)17-9-18(17)20(23)24-21-10-13-6-14(11-21)8-15(7-13)12-21/h1-5,13-15,17-18H,6-12H2/t13?,14?,15?,17-,18-,21?/m0/s1
InChIKeyNQCNZYNIEKNLGG-QUUFEMHMSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantyl benzoate
CID 2753105
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59060397
1-adamantyl 2-phenylbutanoate
CID 101257147
trans-(1S,2S)-2-benzoyl-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 102245107
[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
1-(1-phenylprop-1-en-2-yloxy)adamantane
CID 69415188
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932

Frequently Asked Questions

What is the IUPAC name of trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate?
The IUPAC name of trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate (CID 101048747) is trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate?
The canonical SMILES for trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate is O=C(OC12CC3CC(CC(C3)C1)C2)[C@H]1C[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate?
The InChIKey is NQCNZYNIEKNLGG-QUUFEMHMSA-N. The full InChI is InChI=1S/C21H24O3/c22-19(16-4-2-1-3-5-16)17-9-18(17)20(23)24-21-10-13-6-14(11-21)8-15(7-13)12-21/h1-5,13-15,17-18H,6-12H2/t13?,14?,15?,17-,18-,21?/m0/s1.
What are the key properties of trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate?
trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate is sourced from PubChem (CID 101048747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).