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

C16H20N2O2 — CID 79943190

IUPAC(E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1N1CCN2CCCC2C1
InChIInChI=1S/C16H20N2O2/c19-16(20)8-7-13-4-1-2-6-15(13)18-11-10-17-9-3-5-14(17)12-18/h1-2,4,6-8,14H,3,5,9-12H2,(H,19,20)/b8-7+
InChIKeyQCXDIBWUVPASDV-BQYQJAHWSA-N
MW272.35 g/mol
LogP2.07
Rot. Bonds3

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

(E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid (PubChem CID 79943190) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
PubChem CID79943190
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1N1CCN2CCCC2C1
InChIInChI=1S/C16H20N2O2/c19-16(20)8-7-13-4-1-2-6-15(13)18-11-10-17-9-3-5-14(17)12-18/h1-2,4,6-8,14H,3,5,9-12H2,(H,19,20)/b8-7+
InChIKeyQCXDIBWUVPASDV-BQYQJAHWSA-N
XLogP2.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.07
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

(E)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 79943270
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79938702
2-(2-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930347
3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 76986850
2-(2-iodophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929010
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorobenzoic acid
CID 79924644
1-[4-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 28957439
(1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol
CID 78941146
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid (CID 79943190) is (E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1N1CCN2CCCC2C1.
What is the InChIKey of (E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is QCXDIBWUVPASDV-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16(20)8-7-13-4-1-2-6-15(13)18-11-10-17-9-3-5-14(17)12-18/h1-2,4,6-8,14H,3,5,9-12H2,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 79943190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).