1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one

C17H30N2O2 — CID 97150902

IUPAC1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one
SMILESC=CC[C@]1(CO)CCCN(C(=O)CCCN2CCCC2)C1
InChIInChI=1S/C17H30N2O2/c1-2-8-17(15-20)9-6-13-19(14-17)16(21)7-5-12-18-10-3-4-11-18/h2,20H,1,3-15H2/t17-/m0/s1
InChIKeyLBLGKYQBMYIAHY-KRWDZBQOSA-N
MW294.44 g/mol
LogP2.04
Rot. Bonds7

About 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one

1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one (PubChem CID 97150902) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one
PubChem CID97150902
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one
SMILESC=CC[C@]1(CO)CCCN(C(=O)CCCN2CCCC2)C1
InChIInChI=1S/C17H30N2O2/c1-2-8-17(15-20)9-6-13-19(14-17)16(21)7-5-12-18-10-3-4-11-18/h2,20H,1,3-15H2/t17-/m0/s1
InChIKeyLBLGKYQBMYIAHY-KRWDZBQOSA-N
XLogP2.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 97131941
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 97110752
(1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 97148086
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97112903
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone
CID 86283835
[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone
CID 72876696
[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 72908400
3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97127610
6-[3-(hydroxymethyl)-3-prop-2-enylpiperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 72858085
1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 72854038
N-cyclohexyl-2-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]acetamide
CID 72871248
(5-chloro-3-pyridinyl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 97152590

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one (CID 97150902) is 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one is C=CC[C@]1(CO)CCCN(C(=O)CCCN2CCCC2)C1.
What is the InChIKey of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one?
The InChIKey is LBLGKYQBMYIAHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-2-8-17(15-20)9-6-13-19(14-17)16(21)7-5-12-18-10-3-4-11-18/h2,20H,1,3-15H2/t17-/m0/s1.
What are the key properties of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one?
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one has a molecular weight of 294.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 97150902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).