tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate

C27H34N2O5S — CID 66685270

IUPACtert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CN(C(=O)OC(C)(C)C)C[C@H]1C1CCCCC1
InChIInChI=1S/C27H34N2O5S/c1-27(2,3)34-26(32)28-16-21(18-11-7-5-8-12-18)29(23(30)17-28)20-15-22(19-13-9-6-10-14-19)35-24(20)25(31)33-4/h6,9-10,13-15,18,21H,5,7-8,11-12,16-17H2,1-4H3/t21-/m0/s1
InChIKeyUOPRIYIGPGJVNW-NRFANRHFSA-N
MW498.65 g/mol
LogP5.73
Rot. Bonds4

About tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate

tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate (PubChem CID 66685270) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate
PubChem CID66685270
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Nametert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CN(C(=O)OC(C)(C)C)C[C@H]1C1CCCCC1
InChIInChI=1S/C27H34N2O5S/c1-27(2,3)34-26(32)28-16-21(18-11-7-5-8-12-18)29(23(30)17-28)20-15-22(19-13-9-6-10-14-19)35-24(20)25(31)33-4/h6,9-10,13-15,18,21H,5,7-8,11-12,16-17H2,1-4H3/t21-/m0/s1
InChIKeyUOPRIYIGPGJVNW-NRFANRHFSA-N
XLogP5.73
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate (CID 66685270) is tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CN(C(=O)OC(C)(C)C)C[C@H]1C1CCCCC1.
What is the InChIKey of tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate?
The InChIKey is UOPRIYIGPGJVNW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-27(2,3)34-26(32)28-16-21(18-11-7-5-8-12-18)29(23(30)17-28)20-15-22(19-13-9-6-10-14-19)35-24(20)25(31)33-4/h6,9-10,13-15,18,21H,5,7-8,11-12,16-17H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate?
tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate has a molecular weight of 498.65 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 66685270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).