ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate

C19H23NO6 — CID 23642356

IUPACethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)CC[C@@H](C(C)=O)[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C19H23NO6/c1-4-25-18(23)13-6-8-14(9-7-13)20-16(22)11-10-15(12(3)21)17(20)19(24)26-5-2/h6-9,15,17H,4-5,10-11H2,1-3H3/t15-,17+/m0/s1
InChIKeyBPKXDSCUKRFADL-DOTOQJQBSA-N
MW361.39 g/mol
LogP2.13
Rot. Bonds6

About ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate

ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate (PubChem CID 23642356) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate
PubChem CID23642356
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nameethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)CC[C@@H](C(C)=O)[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C19H23NO6/c1-4-25-18(23)13-6-8-14(9-7-13)20-16(22)11-10-15(12(3)21)17(20)19(24)26-5-2/h6-9,15,17H,4-5,10-11H2,1-3H3/t15-,17+/m0/s1
InChIKeyBPKXDSCUKRFADL-DOTOQJQBSA-N
XLogP2.13
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate (CID 23642356) is ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate is CCOC(=O)c1ccc(N2C(=O)CC[C@@H](C(C)=O)[C@@H]2C(=O)OCC)cc1.
What is the InChIKey of ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate?
The InChIKey is BPKXDSCUKRFADL-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H23NO6/c1-4-25-18(23)13-6-8-14(9-7-13)20-16(22)11-10-15(12(3)21)17(20)19(24)26-5-2/h6-9,15,17H,4-5,10-11H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate?
ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-acetyl-1-(4-ethoxycarbonylphenyl)-6-oxopiperidine-2-carboxylate is sourced from PubChem (CID 23642356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).