ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate

C30H39BrN2O4 — CID 71770871

IUPACethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C30H39BrN2O4/c1-6-36-28(35)26-25(22-13-15-23(31)16-14-22)24(37-33-29(2,3)17-10-18-30(33,4)5)20-32(27(26)34)19-21-11-8-7-9-12-21/h7-9,11-16,24-26H,6,10,17-20H2,1-5H3/t24-,25-,26+/m1/s1
InChIKeyIPGGRXPVJBASQK-CYXNTTPDSA-N
MW571.56 g/mol
LogP6.10
Rot. Bonds7

About ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate

ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate (PubChem CID 71770871) has the molecular formula C30H39BrN2O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
PubChem CID71770871
Molecular FormulaC30H39BrN2O4
Molecular Weight571.56 g/mol
Exact Mass570.21
IUPAC Nameethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C30H39BrN2O4/c1-6-36-28(35)26-25(22-13-15-23(31)16-14-22)24(37-33-29(2,3)17-10-18-30(33,4)5)20-32(27(26)34)19-21-11-8-7-9-12-21/h7-9,11-16,24-26H,6,10,17-20H2,1-5H3/t24-,25-,26+/m1/s1
InChIKeyIPGGRXPVJBASQK-CYXNTTPDSA-N
XLogP6.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate (CID 71770871) is ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The InChIKey is IPGGRXPVJBASQK-CYXNTTPDSA-N. The full InChI is InChI=1S/C30H39BrN2O4/c1-6-36-28(35)26-25(22-13-15-23(31)16-14-22)24(37-33-29(2,3)17-10-18-30(33,4)5)20-32(27(26)34)19-21-11-8-7-9-12-21/h7-9,11-16,24-26H,6,10,17-20H2,1-5H3/t24-,25-,26+/m1/s1.
What are the key properties of ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate has a molecular weight of 571.56 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate is sourced from PubChem (CID 71770871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).