ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate

C12H23NO4S — CID 67986561

IUPACethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCCN(C(C)C)C1
InChIInChI=1S/C12H23NO4S/c1-5-17-11(14)12(18(4,15)16)7-6-8-13(9-12)10(2)3/h10H,5-9H2,1-4H3
InChIKeyWZEVFMQXPMICEA-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.84
Rot. Bonds4

About ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate

ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate (PubChem CID 67986561) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate
PubChem CID67986561
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Nameethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCCN(C(C)C)C1
InChIInChI=1S/C12H23NO4S/c1-5-17-11(14)12(18(4,15)16)7-6-8-13(9-12)10(2)3/h10H,5-9H2,1-4H3
InChIKeyWZEVFMQXPMICEA-UHFFFAOYSA-N
XLogP0.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate (CID 67986561) is ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate is CCOC(=O)C1(S(C)(=O)=O)CCCN(C(C)C)C1.
What is the InChIKey of ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate?
The InChIKey is WZEVFMQXPMICEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-5-17-11(14)12(18(4,15)16)7-6-8-13(9-12)10(2)3/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate?
ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 67986561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).