benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate

C18H23NO4 — CID 10925168

IUPACbenzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-2-22-17(20)12-11-16-10-6-7-13-19(16)18(21)23-14-15-8-4-3-5-9-15/h3-5,8-9,11-12,16H,2,6-7,10,13-14H2,1H3/b12-11+/t16-/m1/s1
InChIKeyNVIYRNUTCODANF-LPQFERQCSA-N
MW317.39 g/mol
LogP3.30
Rot. Bonds5

About benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate

benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 10925168) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID10925168
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namebenzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-2-22-17(20)12-11-16-10-6-7-13-19(16)18(21)23-14-15-8-4-3-5-9-15/h3-5,8-9,11-12,16H,2,6-7,10,13-14H2,1H3/b12-11+/t16-/m1/s1
InChIKeyNVIYRNUTCODANF-LPQFERQCSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
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ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
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CID 57325719
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ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493
benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812
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benzyl (2R)-2-acetylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 10925168) is benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate is CCOC(=O)/C=C/[C@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is NVIYRNUTCODANF-LPQFERQCSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-22-17(20)12-11-16-10-6-7-13-19(16)18(21)23-14-15-8-4-3-5-9-15/h3-5,8-9,11-12,16H,2,6-7,10,13-14H2,1H3/b12-11+/t16-/m1/s1.
What are the key properties of benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 10925168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).