tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide

C27H43Br2N3O10 — CID 123846105

IUPACtert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide
SMILESCCOC(=O)C(Br)C(C)=O.CCOC(=O)CBr.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1O.NC=O
InChIInChI=1S/C16H24N2O4.C6H9BrO3.C4H7BrO2.CH3NO/c1-16(2,3)22-15(20)18-9-7-17(8-10-18)12-5-6-13(19)14(11-12)21-4;1-3-10-6(9)5(7)4(2)8;1-2-7-4(6)3-5;2-1-3/h5-6,11,19H,7-10H2,1-4H3;5H,3H2,1-2H3;2-3H2,1H3;1H,(H2,2,3)
InChIKeyKFFKCAKVTJBJFL-UHFFFAOYSA-N
MW729.46 g/mol
LogP3.41
Rot. Bonds7

About tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide

tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide (PubChem CID 123846105) has the molecular formula C27H43Br2N3O10 and a molecular weight of 729.46 g/mol. Its IUPAC name is tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide.

Molecular Properties

Compound Nametert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide
PubChem CID123846105
Molecular FormulaC27H43Br2N3O10
Molecular Weight729.46 g/mol
Exact Mass727.13
IUPAC Nametert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide
SMILESCCOC(=O)C(Br)C(C)=O.CCOC(=O)CBr.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1O.NC=O
InChIInChI=1S/C16H24N2O4.C6H9BrO3.C4H7BrO2.CH3NO/c1-16(2,3)22-15(20)18-9-7-17(8-10-18)12-5-6-13(19)14(11-12)21-4;1-3-10-6(9)5(7)4(2)8;1-2-7-4(6)3-5;2-1-3/h5-6,11,19H,7-10H2,1-4H3;5H,3H2,1-2H3;2-3H2,1H3;1H,(H2,2,3)
InChIKeyKFFKCAKVTJBJFL-UHFFFAOYSA-N
XLogP3.41
TPSA175.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide?
The IUPAC name of tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide (CID 123846105) is tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide.
What is the SMILES notation for tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide?
The canonical SMILES for tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide is CCOC(=O)C(Br)C(C)=O.CCOC(=O)CBr.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1O.NC=O.
What is the InChIKey of tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide?
The InChIKey is KFFKCAKVTJBJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.C6H9BrO3.C4H7BrO2.CH3NO/c1-16(2,3)22-15(20)18-9-7-17(8-10-18)12-5-6-13(19)14(11-12)21-4;1-3-10-6(9)5(7)4(2)8;1-2-7-4(6)3-5;2-1-3/h5-6,11,19H,7-10H2,1-4H3;5H,3H2,1-2H3;2-3H2,1H3;1H,(H2,2,3).
What are the key properties of tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide?
tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide has a molecular weight of 729.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-hydroxy-3-methoxyphenyl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-bromo-3-oxobutanoate;formamide is sourced from PubChem (CID 123846105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).