trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate

C22H32N2O3 — CID 12068985

IUPACtrans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H32N2O3/c1-22(2,3)27-21(26)18-11-7-8-12-19(18)23-13-15-24(16-14-23)20(25)17-9-5-4-6-10-17/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/t18-,19-/m1/s1
InChIKeyXYXVOPIFXUYUGD-RTBURBONSA-N
MW372.51 g/mol
LogP3.34
Rot. Bonds3

About trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate

trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate (PubChem CID 12068985) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate
PubChem CID12068985
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nametrans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H32N2O3/c1-22(2,3)27-21(26)18-11-7-8-12-19(18)23-13-15-24(16-14-23)20(25)17-9-5-4-6-10-17/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/t18-,19-/m1/s1
InChIKeyXYXVOPIFXUYUGD-RTBURBONSA-N
XLogP3.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate (CID 12068985) is trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is XYXVOPIFXUYUGD-RTBURBONSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-22(2,3)27-21(26)18-11-7-8-12-19(18)23-13-15-24(16-14-23)20(25)17-9-5-4-6-10-17/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate?
trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 12068985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).