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

C16H20N2O2 — CID 79943270

IUPAC(E)-3-[4-(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/c1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H20N2O2/c19-16(20)8-5-13-3-6-14(7-4-13)18-11-10-17-9-1-2-15(17)12-18/h3-8,15H,1-2,9-12H2,(H,19,20)/b8-5+
InChIKeyNEJPKKHNMILGLL-VMPITWQZSA-N
MW272.35 g/mol
LogP2.07
Rot. Bonds3

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

(E)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid (PubChem CID 79943270) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (E)-3-[4-(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-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
PubChem CID79943270
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(E)-3-[4-(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/c1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H20N2O2/c19-16(20)8-5-13-3-6-14(7-4-13)18-11-10-17-9-1-2-15(17)12-18/h3-8,15H,1-2,9-12H2,(H,19,20)/b8-5+
InChIKeyNEJPKKHNMILGLL-VMPITWQZSA-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': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde
CID 55166369
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide
CID 139018784
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
CID 175538610
2-(4-tert-butylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930919
(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 103499693
1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 63150977
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxylic acid
CID 115491013

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(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-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid (CID 79943270) is (E)-3-[4-(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-[4-(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-[4-(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/c1ccc(N2CCN3CCCC3C2)cc1.
What is the InChIKey of (E)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is NEJPKKHNMILGLL-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16(20)8-5-13-3-6-14(7-4-13)18-11-10-17-9-1-2-15(17)12-18/h3-8,15H,1-2,9-12H2,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(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-[4-(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 79943270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).