ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

C15H26N2O5S — CID 27276929

IUPACethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C15H26N2O5S/c1-3-22-15(19)12-6-9-16(10-7-12)14(18)13-5-4-8-17(11-13)23(2,20)21/h12-13H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyYIBHISWBLYCOFK-CYBMUJFWSA-N
MW346.45 g/mol
LogP0.46
Rot. Bonds4

About ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 27276929) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID27276929
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Nameethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C15H26N2O5S/c1-3-22-15(19)12-6-9-16(10-7-12)14(18)13-5-4-8-17(11-13)23(2,20)21/h12-13H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyYIBHISWBLYCOFK-CYBMUJFWSA-N
XLogP0.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (CID 27276929) is ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1.
What is the InChIKey of ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is YIBHISWBLYCOFK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-3-22-15(19)12-6-9-16(10-7-12)14(18)13-5-4-8-17(11-13)23(2,20)21/h12-13H,3-11H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 27276929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).