ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate

C9H17NO4S — CID 670302

IUPACethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H17NO4S/c1-3-14-9(11)8-5-4-6-10(7-8)15(2,12)13/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyRERFXHAKRMBYIH-QMMMGPOBSA-N
MW235.30 g/mol
LogP0.22
Rot. Bonds3

About ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate

ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate (PubChem CID 670302) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate
PubChem CID670302
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nameethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H17NO4S/c1-3-14-9(11)8-5-4-6-10(7-8)15(2,12)13/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyRERFXHAKRMBYIH-QMMMGPOBSA-N
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate (CID 670302) is ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate?
The InChIKey is RERFXHAKRMBYIH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-14-9(11)8-5-4-6-10(7-8)15(2,12)13/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate has a molecular weight of 235.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-methylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 670302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).