ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate

C9H15F2NO4S — CID 81319150

IUPACethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H15F2NO4S/c1-2-16-8(13)7-4-3-5-12(6-7)17(14,15)9(10)11/h7,9H,2-6H2,1H3/t7-/m0/s1
InChIKeyFCWPXMTXBYQNNU-ZETCQYMHSA-N
MW271.28 g/mol
LogP0.81
Rot. Bonds4

About ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate

ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate (PubChem CID 81319150) has the molecular formula C9H15F2NO4S and a molecular weight of 271.28 g/mol. Its IUPAC name is ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
PubChem CID81319150
Molecular FormulaC9H15F2NO4S
Molecular Weight271.28 g/mol
Exact Mass271.07
IUPAC Nameethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H15F2NO4S/c1-2-16-8(13)7-4-3-5-12(6-7)17(14,15)9(10)11/h7,9H,2-6H2,1H3/t7-/m0/s1
InChIKeyFCWPXMTXBYQNNU-ZETCQYMHSA-N
XLogP0.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate (CID 81319150) is ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate?
The InChIKey is FCWPXMTXBYQNNU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c1-2-16-8(13)7-4-3-5-12(6-7)17(14,15)9(10)11/h7,9H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate?
ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate has a molecular weight of 271.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate is sourced from PubChem (CID 81319150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).