N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid

C20H25N3O4 — CID 91116087

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O.Cc1nc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2o1
InChIInChI=1S/C16H19N3O2.C4H6O2/c1-10-17-13-3-2-12(8-15(13)21-10)16(20)18-14-9-19-6-4-11(14)5-7-19;1-2-3-4(5)6/h2-3,8,11,14H,4-7,9H2,1H3,(H,18,20);2-3H,1H3,(H,5,6)/b;3-2+/t14-;/m0./s1
InChIKeyLPOWRSFXEYPWSD-SRTPQFSBSA-N
MW371.44 g/mol
LogP2.61
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid (PubChem CID 91116087) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid
PubChem CID91116087
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O.Cc1nc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2o1
InChIInChI=1S/C16H19N3O2.C4H6O2/c1-10-17-13-3-2-12(8-15(13)21-10)16(20)18-14-9-19-6-4-11(14)5-7-19;1-2-3-4(5)6/h2-3,8,11,14H,4-7,9H2,1H3,(H,18,20);2-3H,1H3,(H,5,6)/b;3-2+/t14-;/m0./s1
InChIKeyLPOWRSFXEYPWSD-SRTPQFSBSA-N
XLogP2.61
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-5-carboxamide;(E)-but-2-enoic acid
CID 91309214
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 23529176
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid
CID 10046469
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.1]heptan-3-yl)-1,3-benzoxazole-6-carboxamide
CID 22591329
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
2-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzoxazole-6-carboxamide
CID 154736632
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid (CID 91116087) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid is C/C=C/C(=O)O.Cc1nc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2o1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid?
The InChIKey is LPOWRSFXEYPWSD-SRTPQFSBSA-N. The full InChI is InChI=1S/C16H19N3O2.C4H6O2/c1-10-17-13-3-2-12(8-15(13)21-10)16(20)18-14-9-19-6-4-11(14)5-7-19;1-2-3-4(5)6/h2-3,8,11,14H,4-7,9H2,1H3,(H,18,20);2-3H,1H3,(H,5,6)/b;3-2+/t14-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid is sourced from PubChem (CID 91116087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).