tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate

C27H36N2O5S — CID 157401117

IUPACtert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate
SMILESCC(C)(C)OC=O.COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1
InChIInChI=1S/C22H26N2O3S.C5H10O2/c1-27-22(26)21-17(12-19(28-21)16-10-6-3-7-11-16)24-18(13-23-14-20(24)25)15-8-4-2-5-9-15;1-5(2,3)7-4-6/h3,6-7,10-12,15,18,23H,2,4-5,8-9,13-14H2,1H3;4H,1-3H3/t18-;/m0./s1
InChIKeyBNEDVNNKBKNOSZ-FERBBOLQSA-N
MW500.66 g/mol
LogP5.04
Rot. Bonds5

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

tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate (PubChem CID 157401117) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate
PubChem CID157401117
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC Nametert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate
SMILESCC(C)(C)OC=O.COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1
InChIInChI=1S/C22H26N2O3S.C5H10O2/c1-27-22(26)21-17(12-19(28-21)16-10-6-3-7-11-16)24-18(13-23-14-20(24)25)15-8-4-2-5-9-15;1-5(2,3)7-4-6/h3,6-7,10-12,15,18,23H,2,4-5,8-9,13-14H2,1H3;4H,1-3H3/t18-;/m0./s1
InChIKeyBNEDVNNKBKNOSZ-FERBBOLQSA-N
XLogP5.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate?
The IUPAC name of tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate (CID 157401117) is tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate is CC(C)(C)OC=O.COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1.
What is the InChIKey of tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate?
The InChIKey is BNEDVNNKBKNOSZ-FERBBOLQSA-N. The full InChI is InChI=1S/C22H26N2O3S.C5H10O2/c1-27-22(26)21-17(12-19(28-21)16-10-6-3-7-11-16)24-18(13-23-14-20(24)25)15-8-4-2-5-9-15;1-5(2,3)7-4-6/h3,6-7,10-12,15,18,23H,2,4-5,8-9,13-14H2,1H3;4H,1-3H3/t18-;/m0./s1.
What are the key properties of tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate?
tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate has a molecular weight of 500.66 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 157401117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).