(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one

C9H16N2O2 — CID 89061522

IUPAC(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)[C@H](N)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C9H16N2O2/c1-6(2)8(10)9(13)11-4-3-7(12)5-11/h7-8,12H,1,3-5,10H2,2H3/t7-,8-/m0/s1
InChIKeyCZYUJFOTGUQWNK-YUMQZZPRSA-N
MW184.24 g/mol
LogP-0.52
Rot. Bonds2

About (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one

(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one (PubChem CID 89061522) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
PubChem CID89061522
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)[C@H](N)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C9H16N2O2/c1-6(2)8(10)9(13)11-4-3-7(12)5-11/h7-8,12H,1,3-5,10H2,2H3/t7-,8-/m0/s1
InChIKeyCZYUJFOTGUQWNK-YUMQZZPRSA-N
XLogP-0.52
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 86323735
ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate
CID 107217271
1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
CID 91486972
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
CID 107217182
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methoxybutan-1-one
CID 107217277
6-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylheptan-1-one
CID 107217224
2-amino-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43503084
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
2-fluoro-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 130684881

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one?
The IUPAC name of (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one (CID 89061522) is (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one is C=C(C)[C@H](N)C(=O)N1CC[C@H](O)C1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one?
The InChIKey is CZYUJFOTGUQWNK-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-6(2)8(10)9(13)11-4-3-7(12)5-11/h7-8,12H,1,3-5,10H2,2H3/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one?
(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one has a molecular weight of 184.24 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 89061522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).