[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone

C15H23FN2O2 — CID 162278339

IUPAC[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESCC(C)O[C@@H]1[C@H](F)CN(C(=O)c2cc[nH]c2)CC1(C)C
InChIInChI=1S/C15H23FN2O2/c1-10(2)20-13-12(16)8-18(9-15(13,3)4)14(19)11-5-6-17-7-11/h5-7,10,12-13,17H,8-9H2,1-4H3/t12-,13-/m1/s1
InChIKeyXRCVSKUCKKQERV-CHWSQXEVSA-N
MW282.36 g/mol
LogP2.63
Rot. Bonds3

About [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone

[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 162278339) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID162278339
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESCC(C)O[C@@H]1[C@H](F)CN(C(=O)c2cc[nH]c2)CC1(C)C
InChIInChI=1S/C15H23FN2O2/c1-10(2)20-13-12(16)8-18(9-15(13,3)4)14(19)11-5-6-17-7-11/h5-7,10,12-13,17H,8-9H2,1-4H3/t12-,13-/m1/s1
InChIKeyXRCVSKUCKKQERV-CHWSQXEVSA-N
XLogP2.63
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone (CID 162278339) is [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone is CC(C)O[C@@H]1[C@H](F)CN(C(=O)c2cc[nH]c2)CC1(C)C.
What is the InChIKey of [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is XRCVSKUCKKQERV-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-10(2)20-13-12(16)8-18(9-15(13,3)4)14(19)11-5-6-17-7-11/h5-7,10,12-13,17H,8-9H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 282.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 162278339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).