(3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine

C12H22FNO2S — CID 177300093

IUPAC(3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine
SMILESCC(C)[C@H]1CCN(S(=O)(=O)CC2CC2)C[C@H]1F
InChIInChI=1S/C12H22FNO2S/c1-9(2)11-5-6-14(7-12(11)13)17(15,16)8-10-3-4-10/h9-12H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyLYTFZEPUZFSAQL-VXGBXAGGSA-N
MW263.38 g/mol
LogP2.04
Rot. Bonds4

About (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine

(3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine (PubChem CID 177300093) has the molecular formula C12H22FNO2S and a molecular weight of 263.38 g/mol. Its IUPAC name is (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine
PubChem CID177300093
Molecular FormulaC12H22FNO2S
Molecular Weight263.38 g/mol
Exact Mass263.14
IUPAC Name(3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine
SMILESCC(C)[C@H]1CCN(S(=O)(=O)CC2CC2)C[C@H]1F
InChIInChI=1S/C12H22FNO2S/c1-9(2)11-5-6-14(7-12(11)13)17(15,16)8-10-3-4-10/h9-12H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyLYTFZEPUZFSAQL-VXGBXAGGSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine?
The IUPAC name of (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine (CID 177300093) is (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine.
What is the SMILES notation for (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine?
The canonical SMILES for (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine is CC(C)[C@H]1CCN(S(=O)(=O)CC2CC2)C[C@H]1F.
What is the InChIKey of (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine?
The InChIKey is LYTFZEPUZFSAQL-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H22FNO2S/c1-9(2)11-5-6-14(7-12(11)13)17(15,16)8-10-3-4-10/h9-12H,3-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine?
(3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine has a molecular weight of 263.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(cyclopropylmethylsulfonyl)-3-fluoro-4-propan-2-ylpiperidine is sourced from PubChem (CID 177300093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).