tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C30H42N4O5S — CID 157413705

IUPACtert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1
InChIInChI=1S/C21H24N2O3S.C9H18N2O2/c24-19-13-22-12-17(14-7-3-1-4-8-14)23(19)16-11-18(27-20(16)21(25)26)15-9-5-2-6-10-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2,5-6,9-11,14,17,22H,1,3-4,7-8,12-13H2,(H,25,26);10H,4-7H2,1-3H3/t17-;/m0./s1
InChIKeyBOOZYOSYXJKCFO-LMOVPXPDSA-N
MW570.76 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 157413705) has the molecular formula C30H42N4O5S and a molecular weight of 570.76 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID157413705
Molecular FormulaC30H42N4O5S
Molecular Weight570.76 g/mol
Exact Mass570.29
IUPAC Nametert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1
InChIInChI=1S/C21H24N2O3S.C9H18N2O2/c24-19-13-22-12-17(14-7-3-1-4-8-14)23(19)16-11-18(27-20(16)21(25)26)15-9-5-2-6-10-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2,5-6,9-11,14,17,22H,1,3-4,7-8,12-13H2,(H,25,26);10H,4-7H2,1-3H3/t17-;/m0./s1
InChIKeyBOOZYOSYXJKCFO-LMOVPXPDSA-N
XLogP4.83
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.76
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 157413705) is tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is BOOZYOSYXJKCFO-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24N2O3S.C9H18N2O2/c24-19-13-22-12-17(14-7-3-1-4-8-14)23(19)16-11-18(27-20(16)21(25)26)15-9-5-2-6-10-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2,5-6,9-11,14,17,22H,1,3-4,7-8,12-13H2,(H,25,26);10H,4-7H2,1-3H3/t17-;/m0./s1.
What are the key properties of tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 570.76 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 157413705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).