1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one

C15H25NO2 — CID 72865072

IUPAC1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@@](O)(C2CCC2)[C@H](C)C1
InChIInChI=1S/C15H25NO2/c1-11(2)9-14(17)16-8-7-15(18,12(3)10-16)13-5-4-6-13/h9,12-13,18H,4-8,10H2,1-3H3/t12-,15+/m1/s1
InChIKeyDTTCBPLBFSMFJA-DOMZBBRYSA-N
MW251.37 g/mol
LogP2.35
Rot. Bonds2

About 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one

1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 72865072) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID72865072
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@@](O)(C2CCC2)[C@H](C)C1
InChIInChI=1S/C15H25NO2/c1-11(2)9-14(17)16-8-7-15(18,12(3)10-16)13-5-4-6-13/h9,12-13,18H,4-8,10H2,1-3H3/t12-,15+/m1/s1
InChIKeyDTTCBPLBFSMFJA-DOMZBBRYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one (CID 72865072) is 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CC[C@@](O)(C2CCC2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is DTTCBPLBFSMFJA-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-11(2)9-14(17)16-8-7-15(18,12(3)10-16)13-5-4-6-13/h9,12-13,18H,4-8,10H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one?
1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 251.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 72865072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).