(E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol

C26H31NO8 — CID 70430745

IUPAC(E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol
SMILESCN1CC2CC1C[C@@H](O)C2.O=C(O)/C=C/C(=O)O.O=C(O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3.C8H15NO.C4H4O4/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9-5-6-2-7(9)4-8(10)3-6;5-3(6)1-2-4(7)8/h1-10,17H,(H,15,16);6-8,10H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t;6?,7?,8-;/m.0./s1
InChIKeyOFEUZGXBDGCZJP-XHFMOJBNSA-N
MW485.53 g/mol
LogP2.18
Rot. Bonds5

About (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol

(E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol (PubChem CID 70430745) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol
PubChem CID70430745
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name(E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol
SMILESCN1CC2CC1C[C@@H](O)C2.O=C(O)/C=C/C(=O)O.O=C(O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3.C8H15NO.C4H4O4/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9-5-6-2-7(9)4-8(10)3-6;5-3(6)1-2-4(7)8/h1-10,17H,(H,15,16);6-8,10H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t;6?,7?,8-;/m.0./s1
InChIKeyOFEUZGXBDGCZJP-XHFMOJBNSA-N
XLogP2.18
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol (CID 70430745) is (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol is CN1CC2CC1C[C@@H](O)C2.O=C(O)/C=C/C(=O)O.O=C(O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is OFEUZGXBDGCZJP-XHFMOJBNSA-N. The full InChI is InChI=1S/C14H12O3.C8H15NO.C4H4O4/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9-5-6-2-7(9)4-8(10)3-6;5-3(6)1-2-4(7)8/h1-10,17H,(H,15,16);6-8,10H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t;6?,7?,8-;/m.0./s1.
What are the key properties of (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol?
(E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 485.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-hydroxy-2,2-diphenylacetic acid;(3S)-6-methyl-6-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 70430745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).