ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate

C18H21NO4 — CID 134960642

IUPACethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H21NO4/c1-3-11-18(17(22)23-4-2)12-8-13-19(16(18)21)15(20)14-9-6-5-7-10-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3/t18-/m1/s1
InChIKeyCMOCXNXSVJGFSY-GOSISDBHSA-N
MW315.37 g/mol
LogP2.57
Rot. Bonds5

About ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate

ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate (PubChem CID 134960642) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
PubChem CID134960642
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H21NO4/c1-3-11-18(17(22)23-4-2)12-8-13-19(16(18)21)15(20)14-9-6-5-7-10-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3/t18-/m1/s1
InChIKeyCMOCXNXSVJGFSY-GOSISDBHSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate (CID 134960642) is ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate is C=CC[C@@]1(C(=O)OCC)CCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate?
The InChIKey is CMOCXNXSVJGFSY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-11-18(17(22)23-4-2)12-8-13-19(16(18)21)15(20)14-9-6-5-7-10-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3/t18-/m1/s1.
What are the key properties of ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate?
ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate is sourced from PubChem (CID 134960642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).