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

C23H31NO4 — CID 23986425

IUPAC[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
SMILESO=C(C1=C[C@@H](C2CCC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCC1
InChIInChI=1S/C23H31NO4/c25-15-17-7-9-18(10-8-17)16-27-22-14-20(19-5-4-6-19)13-21(28-22)23(26)24-11-2-1-3-12-24/h7-10,13,19-20,22,25H,1-6,11-12,14-16H2/t20-,22+/m1/s1
InChIKeyHBYLTOXNINVZQM-IRLDBZIGSA-N
MW385.50 g/mol
LogP3.75
Rot. Bonds6

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

[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone (PubChem CID 23986425) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
PubChem CID23986425
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
SMILESO=C(C1=C[C@@H](C2CCC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCC1
InChIInChI=1S/C23H31NO4/c25-15-17-7-9-18(10-8-17)16-27-22-14-20(19-5-4-6-19)13-21(28-22)23(26)24-11-2-1-3-12-24/h7-10,13,19-20,22,25H,1-6,11-12,14-16H2/t20-,22+/m1/s1
InChIKeyHBYLTOXNINVZQM-IRLDBZIGSA-N
XLogP3.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone (CID 23986425) is [(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone is O=C(C1=C[C@@H](C2CCC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCC1.
What is the InChIKey of [(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
The InChIKey is HBYLTOXNINVZQM-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H31NO4/c25-15-17-7-9-18(10-8-17)16-27-22-14-20(19-5-4-6-19)13-21(28-22)23(26)24-11-2-1-3-12-24/h7-10,13,19-20,22,25H,1-6,11-12,14-16H2/t20-,22+/m1/s1.
What are the key properties of [(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone has a molecular weight of 385.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23986425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).