ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one

C15H27N3O3 — CID 178147929

IUPACethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)N2CCC(C)(O)C2)CC1.CC
InChIInChI=1S/C13H21N3O3.C2H6/c1-3-11(17)14-6-8-15(9-7-14)12(18)16-5-4-13(2,19)10-16;1-2/h3,19H,1,4-10H2,2H3;1-2H3
InChIKeyDEQIFURQZHSEOQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.92
Rot. Bonds1

About ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one

ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 178147929) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID178147929
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nameethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)N2CCC(C)(O)C2)CC1.CC
InChIInChI=1S/C13H21N3O3.C2H6/c1-3-11(17)14-6-8-15(9-7-14)12(18)16-5-4-13(2,19)10-16;1-2/h3,19H,1,4-10H2,2H3;1-2H3
InChIKeyDEQIFURQZHSEOQ-UHFFFAOYSA-N
XLogP0.92
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
1-(4,4-dimethylpiperidin-1-yl)prop-2-en-1-one;ethane;propane
CID 167457745
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355718
1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 144855598
1-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-en-1-one;ethane
CID 176701757
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
CID 131245261
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
2-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355859
(2Z,4Z)-2,5-diamino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpenta-2,4-dien-1-one
CID 171811138
(3-hydroxy-3-methylpyrrolidin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 103356057

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 178147929) is ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)N2CCC(C)(O)C2)CC1.CC.
What is the InChIKey of ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DEQIFURQZHSEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.C2H6/c1-3-11(17)14-6-8-15(9-7-14)12(18)16-5-4-13(2,19)10-16;1-2/h3,19H,1,4-10H2,2H3;1-2H3.
What are the key properties of ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one?
ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 297.40 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178147929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).