1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one

C9H15NO2 — CID 130920541

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C9H15NO2/c1-7(2)5-9(12)10-4-3-8(11)6-10/h8,11H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyQZORPPFEKDNXMJ-QMMMGPOBSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds2

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one (PubChem CID 130920541) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
PubChem CID130920541
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C9H15NO2/c1-7(2)5-9(12)10-4-3-8(11)6-10/h8,11H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyQZORPPFEKDNXMJ-QMMMGPOBSA-N
XLogP0.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one
CID 130627645
N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]acetamide
CID 62917262
N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 66291157
1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
CID 91486972
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione
CID 134480941
1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one
CID 131102209
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
1-(azetidin-1-yl)-3-methylbut-3-en-1-one
CID 155738166
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 104982251
(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 89061522
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone
CID 167101196

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one (CID 130920541) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one is C=C(C)CC(=O)N1CC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one?
The InChIKey is QZORPPFEKDNXMJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)5-9(12)10-4-3-8(11)6-10/h8,11H,1,3-6H2,2H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 130920541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).