ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate

C17H23NO4 — CID 102264565

IUPACethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)C[C@H](CC)[C@H]1O
InChIInChI=1S/C17H23NO4/c1-3-13-11-18(10-12-8-6-5-7-9-12)16(20)14(15(13)19)17(21)22-4-2/h5-9,13-15,19H,3-4,10-11H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyUZNOISWETOGJRA-RRFJBIMHSA-N
MW305.37 g/mol
LogP1.60
Rot. Bonds5

About ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate

ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate (PubChem CID 102264565) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
PubChem CID102264565
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)C[C@H](CC)[C@H]1O
InChIInChI=1S/C17H23NO4/c1-3-13-11-18(10-12-8-6-5-7-9-12)16(20)14(15(13)19)17(21)22-4-2/h5-9,13-15,19H,3-4,10-11H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyUZNOISWETOGJRA-RRFJBIMHSA-N
XLogP1.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
CID 59034735
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
CID 132537026
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate
CID 122367944
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
(3R,4R)-1-benzyl-3-hydroxy-4-(hydroxymethyl)pyrrolidin-2-one
CID 11600997
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 156784354

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate (CID 102264565) is ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)C[C@H](CC)[C@H]1O.
What is the InChIKey of ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate?
The InChIKey is UZNOISWETOGJRA-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-13-11-18(10-12-8-6-5-7-9-12)16(20)14(15(13)19)17(21)22-4-2/h5-9,13-15,19H,3-4,10-11H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate?
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 102264565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).