(E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C16H22N2O2S — CID 79930338

IUPAC(E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CN2CCCC2CN1Cc1sccc1/C=C/C(=O)O
InChIInChI=1S/C16H22N2O2S/c1-12-9-17-7-2-3-14(17)10-18(12)11-15-13(6-8-21-15)4-5-16(19)20/h4-6,8,12,14H,2-3,7,9-11H2,1H3,(H,19,20)/b5-4+
InChIKeyXUDMDBQSNAGKOG-SNAWJCMRSA-N
MW306.43 g/mol
LogP2.51
Rot. Bonds4

About (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 79930338) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID79930338
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CN2CCCC2CN1Cc1sccc1/C=C/C(=O)O
InChIInChI=1S/C16H22N2O2S/c1-12-9-17-7-2-3-14(17)10-18(12)11-15-13(6-8-21-15)4-5-16(19)20/h4-6,8,12,14H,2-3,7,9-11H2,1H3,(H,19,20)/b5-4+
InChIKeyXUDMDBQSNAGKOG-SNAWJCMRSA-N
XLogP2.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid with MolForge

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Related Compounds

3-[2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76986837
3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76927644
3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917696
(E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 79937996
2-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]acetic acid
CID 105346114
(3R,8aR)-3-methyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792153
5-fluoro-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79935111
(E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 79930721
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
2-fluoro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 106699359
3-[2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79315416
N-[4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]acetamide
CID 95856939

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 79930338) is (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CC1CN2CCCC2CN1Cc1sccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XUDMDBQSNAGKOG-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-9-17-7-2-3-14(17)10-18(12)11-15-13(6-8-21-15)4-5-16(19)20/h4-6,8,12,14H,2-3,7,9-11H2,1H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 306.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 79930338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).