(2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one

C11H19N3O2 — CID 171811138

IUPAC(2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one
SMILESCC(=C/N)/C=C(\N)C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C11H19N3O2/c1-8(6-12)5-9(13)10(15)14-4-3-11(2,16)7-14/h5-6,16H,3-4,7,12-13H2,1-2H3/b8-6-,9-5-
InChIKeyLLJIJRDZMQTHBP-VZPCVYTNSA-N
MW225.29 g/mol
LogP-0.33
Rot. Bonds2

About (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one

(2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one (PubChem CID 171811138) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one
PubChem CID171811138
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name(2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one
SMILESCC(=C/N)/C=C(\N)C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C11H19N3O2/c1-8(6-12)5-9(13)10(15)14-4-3-11(2,16)7-14/h5-6,16H,3-4,7,12-13H2,1-2H3/b8-6-,9-5-
InChIKeyLLJIJRDZMQTHBP-VZPCVYTNSA-N
XLogP-0.33
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 150880281
(3-hydroxy-3-methylpyrrolidin-1-yl)-piperidin-1-ylmethanone
CID 103727843
2-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355859
1-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide
CID 103356137
ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 178147929
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355732
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355718
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
CID 131245261
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 103727180
(2R)-2-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103356010
1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
CID 103745642
2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103881681

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one?
The IUPAC name of (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one (CID 171811138) is (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one.
What is the SMILES notation for (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one?
The canonical SMILES for (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one is CC(=C/N)/C=C(\N)C(=O)N1CCC(C)(O)C1.
What is the InChIKey of (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one?
The InChIKey is LLJIJRDZMQTHBP-VZPCVYTNSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8(6-12)5-9(13)10(15)14-4-3-11(2,16)7-14/h5-6,16H,3-4,7,12-13H2,1-2H3/b8-6-,9-5-.
What are the key properties of (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one?
(2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one has a molecular weight of 225.29 g/mol, XLogP of -0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one is sourced from PubChem (CID 171811138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).