(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate

C27H28O3 — CID 134970549

IUPAC(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate
SMILESO=C(OC(=O)C1(c2ccccc2)CC1c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O3/c28-24(26-14-18-11-19(15-26)13-20(12-18)16-26)30-25(29)27(22-9-5-2-6-10-22)17-23(27)21-7-3-1-4-8-21/h1-10,18-20,23H,11-17H2
InChIKeyJKFCKBHQKCOBNI-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.40
Rot. Bonds4

About (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate

(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate (PubChem CID 134970549) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate
PubChem CID134970549
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate
SMILESO=C(OC(=O)C1(c2ccccc2)CC1c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O3/c28-24(26-14-18-11-19(15-26)13-20(12-18)16-26)30-25(29)27(22-9-5-2-6-10-22)17-23(27)21-7-3-1-4-8-21/h1-10,18-20,23H,11-17H2
InChIKeyJKFCKBHQKCOBNI-UHFFFAOYSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 122384881
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 11097247
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
(1-but-2-en-2-yl-2-phenylcyclopropyl)benzene
CID 601375
trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate
CID 177394993
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
CID 11842872

Frequently Asked Questions

What is the IUPAC name of (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate?
The IUPAC name of (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate (CID 134970549) is (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate.
What is the SMILES notation for (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate?
The canonical SMILES for (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate is O=C(OC(=O)C1(c2ccccc2)CC1c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate?
The InChIKey is JKFCKBHQKCOBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c28-24(26-14-18-11-19(15-26)13-20(12-18)16-26)30-25(29)27(22-9-5-2-6-10-22)17-23(27)21-7-3-1-4-8-21/h1-10,18-20,23H,11-17H2.
What are the key properties of (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate?
(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate is sourced from PubChem (CID 134970549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).