[(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone

C20H33NO4 — CID 23789642

IUPAC[(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
SMILESCCO[C@H]1OC(C(=O)N2CCCCC2)=C[C@@H](C2CCC2)[C@@H]1CCCO
InChIInChI=1S/C20H33NO4/c1-2-24-20-16(10-7-13-22)17(15-8-6-9-15)14-18(25-20)19(23)21-11-4-3-5-12-21/h14-17,20,22H,2-13H2,1H3/t16-,17-,20-/m0/s1
InChIKeyNGXGRWRUABOGSM-ZWOKBUDYSA-N
MW351.49 g/mol
LogP3.08
Rot. Bonds7

About [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone

[(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone (PubChem CID 23789642) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
PubChem CID23789642
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name[(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
SMILESCCO[C@H]1OC(C(=O)N2CCCCC2)=C[C@@H](C2CCC2)[C@@H]1CCCO
InChIInChI=1S/C20H33NO4/c1-2-24-20-16(10-7-13-22)17(15-8-6-9-15)14-18(25-20)19(23)21-11-4-3-5-12-21/h14-17,20,22H,2-13H2,1H3/t16-,17-,20-/m0/s1
InChIKeyNGXGRWRUABOGSM-ZWOKBUDYSA-N
XLogP3.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S,4S)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
CID 23958648
[(2R,3R,4S)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
CID 23930869
aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23789568
azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23986474
(2S,3R,4R)-4-cyclobutyl-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986573
(2S,3R,4R)-4-cyclohexyl-N-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986578
(2R,3S,4S)-4-cyclohexyl-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930918
prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 23902952
[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
CID 23760636
prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 23986541
azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669251
azocan-1-yl-[(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669332

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone (CID 23789642) is [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone is CCO[C@H]1OC(C(=O)N2CCCCC2)=C[C@@H](C2CCC2)[C@@H]1CCCO.
What is the InChIKey of [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
The InChIKey is NGXGRWRUABOGSM-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-2-24-20-16(10-7-13-22)17(15-8-6-9-15)14-18(25-20)19(23)21-11-4-3-5-12-21/h14-17,20,22H,2-13H2,1H3/t16-,17-,20-/m0/s1.
What are the key properties of [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
[(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone has a molecular weight of 351.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23789642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).