propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate

C19H33N3O5 — CID 70067111

IUPACpropan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate
SMILESCCOC(=O)CCN1CCN(C)[C@@](C(=O)OC(C)C)(C2CCNCC2)C1=O
InChIInChI=1S/C19H33N3O5/c1-5-26-16(23)8-11-22-13-12-21(4)19(17(22)24,18(25)27-14(2)3)15-6-9-20-10-7-15/h14-15,20H,5-13H2,1-4H3/t19-/m0/s1
InChIKeyCFFZXAFNNMLUBY-IBGZPJMESA-N
MW383.49 g/mol
LogP0.40
Rot. Bonds7

About propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate

propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate (PubChem CID 70067111) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate
PubChem CID70067111
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Namepropan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate
SMILESCCOC(=O)CCN1CCN(C)[C@@](C(=O)OC(C)C)(C2CCNCC2)C1=O
InChIInChI=1S/C19H33N3O5/c1-5-26-16(23)8-11-22-13-12-21(4)19(17(22)24,18(25)27-14(2)3)15-6-9-20-10-7-15/h14-15,20H,5-13H2,1-4H3/t19-/m0/s1
InChIKeyCFFZXAFNNMLUBY-IBGZPJMESA-N
XLogP0.40
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate?
The IUPAC name of propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate (CID 70067111) is propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate?
The canonical SMILES for propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate is CCOC(=O)CCN1CCN(C)[C@@](C(=O)OC(C)C)(C2CCNCC2)C1=O.
What is the InChIKey of propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate?
The InChIKey is CFFZXAFNNMLUBY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H33N3O5/c1-5-26-16(23)8-11-22-13-12-21(4)19(17(22)24,18(25)27-14(2)3)15-6-9-20-10-7-15/h14-15,20H,5-13H2,1-4H3/t19-/m0/s1.
What are the key properties of propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate?
propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate is sourced from PubChem (CID 70067111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).