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

C30H39FN2O4 — CID 127052313

IUPACethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-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(F)cc1
InChIInChI=1S/C30H39FN2O4/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
InChIKeyNNVQPXUUGJDJSD-CYXNTTPDSA-N
MW510.65 g/mol
LogP5.47
Rot. Bonds7

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

ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate (PubChem CID 127052313) has the molecular formula C30H39FN2O4 and a molecular weight of 510.65 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
PubChem CID127052313
Molecular FormulaC30H39FN2O4
Molecular Weight510.65 g/mol
Exact Mass510.29
IUPAC Nameethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-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(F)cc1
InChIInChI=1S/C30H39FN2O4/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
InChIKeyNNVQPXUUGJDJSD-CYXNTTPDSA-N
XLogP5.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.47
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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Related Compounds

[(3S,4R,5S)-1-benzyl-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidin-3-yl]methyl acetate
CID 127049534
ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
CID 127048541
ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate
CID 127050789
ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127052312
ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate
CID 127052316
ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
CID 127052317
Ethyl 1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
CID 9950529
Ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
CID 42865651
propan-2-yl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 132549702
ethyl (3S,4R,5S)-1-benzyl-4-(4-bromophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
CID 71770871

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-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-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate (CID 127052313) is ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc1.
What is the InChIKey of ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
The InChIKey is NNVQPXUUGJDJSD-CYXNTTPDSA-N. The full InChI is InChI=1S/C30H39FN2O4/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-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate?
ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate has a molecular weight of 510.65 g/mol, XLogP of 5.47, 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-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate is sourced from PubChem (CID 127052313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).