tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate

C24H32N2O5 — CID 67084960

IUPACtert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2C[C@H]3CC(OC(=O)c4ccccc4)C[C@H]3C2)C(=O)C1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)25-9-10-26(21(27)15-25)19-11-17-13-20(14-18(17)12-19)30-22(28)16-7-5-4-6-8-16/h4-8,17-20H,9-15H2,1-3H3/t17-,18+,19?,20?
InChIKeyBLTZILOAQJVIJD-VCWRXUFXSA-N
MW428.53 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 67084960) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate
PubChem CID67084960
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Nametert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2C[C@H]3CC(OC(=O)c4ccccc4)C[C@H]3C2)C(=O)C1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)25-9-10-26(21(27)15-25)19-11-17-13-20(14-18(17)12-19)30-22(28)16-7-5-4-6-8-16/h4-8,17-20H,9-15H2,1-3H3/t17-,18+,19?,20?
InChIKeyBLTZILOAQJVIJD-VCWRXUFXSA-N
XLogP3.48
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate
CID 67085465
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
tert-butyl 3-oxo-4-[(3S)-piperidin-3-yl]piperazine-1-carboxylate
CID 97300286
tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
CID 163839766
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate
CID 99787582
tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate
CID 164510959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate (CID 67084960) is tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2C[C@H]3CC(OC(=O)c4ccccc4)C[C@H]3C2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is BLTZILOAQJVIJD-VCWRXUFXSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)25-9-10-26(21(27)15-25)19-11-17-13-20(14-18(17)12-19)30-22(28)16-7-5-4-6-8-16/h4-8,17-20H,9-15H2,1-3H3/t17-,18+,19?,20?.
What are the key properties of tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 67084960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).