ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate

C13H24N2O5S — CID 26496095

IUPACethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CCS(=O)(=O)CCC(N)=O)C1
InChIInChI=1S/C13H24N2O5S/c1-2-20-13(17)11-4-3-6-15(10-11)7-9-21(18,19)8-5-12(14)16/h11H,2-10H2,1H3,(H2,14,16)/t11-/m0/s1
InChIKeyZBIWMAHTEXMEEU-NSHDSACASA-N
MW320.41 g/mol
LogP-0.45
Rot. Bonds8

About ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate (PubChem CID 26496095) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate
PubChem CID26496095
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Nameethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CCS(=O)(=O)CCC(N)=O)C1
InChIInChI=1S/C13H24N2O5S/c1-2-20-13(17)11-4-3-6-15(10-11)7-9-21(18,19)8-5-12(14)16/h11H,2-10H2,1H3,(H2,14,16)/t11-/m0/s1
InChIKeyZBIWMAHTEXMEEU-NSHDSACASA-N
XLogP-0.45
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate (CID 26496095) is ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CCS(=O)(=O)CCC(N)=O)C1.
What is the InChIKey of ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate?
The InChIKey is ZBIWMAHTEXMEEU-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-2-20-13(17)11-4-3-6-15(10-11)7-9-21(18,19)8-5-12(14)16/h11H,2-10H2,1H3,(H2,14,16)/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate has a molecular weight of 320.41 g/mol, XLogP of -0.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate is sourced from PubChem (CID 26496095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).