ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate

C17H24N2O4S — CID 29432169

IUPACethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C[C@H](NC(C)=O)c2cccs2)CC1
InChIInChI=1S/C17H24N2O4S/c1-3-23-17(22)13-6-8-19(9-7-13)16(21)11-14(18-12(2)20)15-5-4-10-24-15/h4-5,10,13-14H,3,6-9,11H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyYJYHTQGMIPSAFI-AWEZNQCLSA-N
MW352.46 g/mol
LogP2.12
Rot. Bonds6

About ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate

ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate (PubChem CID 29432169) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate
PubChem CID29432169
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Nameethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C[C@H](NC(C)=O)c2cccs2)CC1
InChIInChI=1S/C17H24N2O4S/c1-3-23-17(22)13-6-8-19(9-7-13)16(21)11-14(18-12(2)20)15-5-4-10-24-15/h4-5,10,13-14H,3,6-9,11H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyYJYHTQGMIPSAFI-AWEZNQCLSA-N
XLogP2.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate (CID 29432169) is ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C[C@H](NC(C)=O)c2cccs2)CC1.
What is the InChIKey of ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate?
The InChIKey is YJYHTQGMIPSAFI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-3-23-17(22)13-6-8-19(9-7-13)16(21)11-14(18-12(2)20)15-5-4-10-24-15/h4-5,10,13-14H,3,6-9,11H2,1-2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 29432169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).