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

C54H69BrN4O10S2 — CID 158245953

IUPACtert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N[C@H](C2CCCCC2)C1.COC(=O)c1sc(-c2ccccc2)cc1Br.COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CN(C(=O)OC(C)(C)C)C[C@H]1C1CCCCC1
InChIInChI=1S/C27H34N2O5S.C15H26N2O3.C12H9BrO2S/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;1-15(2,3)20-14(19)17-9-12(16-13(18)10-17)11-7-5-4-6-8-11;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h6,9-10,13-15,18,21H,5,7-8,11-12,16-17H2,1-4H3;11-12H,4-10H2,1-3H3,(H,16,18);2-7H,1H3/t21-;12-;/m00./s1
InChIKeyGGCQZTLPLJYLAJ-XSDXBZSRSA-N
MW1078.20 g/mol
LogP12.00
Rot. Bonds7

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

tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate (PubChem CID 158245953) has the molecular formula C54H69BrN4O10S2 and a molecular weight of 1078.20 g/mol. Its IUPAC name is tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate
PubChem CID158245953
Molecular FormulaC54H69BrN4O10S2
Molecular Weight1078.20 g/mol
Exact Mass1076.36
IUPAC Nametert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N[C@H](C2CCCCC2)C1.COC(=O)c1sc(-c2ccccc2)cc1Br.COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CN(C(=O)OC(C)(C)C)C[C@H]1C1CCCCC1
InChIInChI=1S/C27H34N2O5S.C15H26N2O3.C12H9BrO2S/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;1-15(2,3)20-14(19)17-9-12(16-13(18)10-17)11-7-5-4-6-8-11;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h6,9-10,13-15,18,21H,5,7-8,11-12,16-17H2,1-4H3;11-12H,4-10H2,1-3H3,(H,16,18);2-7H,1H3/t21-;12-;/m00./s1
InChIKeyGGCQZTLPLJYLAJ-XSDXBZSRSA-N
XLogP12.00
TPSA161.09 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.20
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

CID 66684917
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CID 157087207
CID 157220883
CID 157220883
CID 157220884
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CID 157469065

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;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate (CID 158245953) is tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N[C@H](C2CCCCC2)C1.COC(=O)c1sc(-c2ccccc2)cc1Br.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;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate?
The InChIKey is GGCQZTLPLJYLAJ-XSDXBZSRSA-N. The full InChI is InChI=1S/C27H34N2O5S.C15H26N2O3.C12H9BrO2S/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;1-15(2,3)20-14(19)17-9-12(16-13(18)10-17)11-7-5-4-6-8-11;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h6,9-10,13-15,18,21H,5,7-8,11-12,16-17H2,1-4H3;11-12H,4-10H2,1-3H3,(H,16,18);2-7H,1H3/t21-;12-;/m00./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-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate?
tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate has a molecular weight of 1078.20 g/mol, XLogP of 12.00, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 158245953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).