(E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C23H29NO5 — CID 70302538

IUPAC(E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC/C=C/c1ccc([C@H]2CC3CC[C@@H](N3)[C@H]2C(=O)CC)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H25NO.C4H4O4/c1-3-5-13-6-8-14(9-7-13)16-12-15-10-11-17(20-15)19(16)18(21)4-2;5-3(6)1-2-4(7)8/h3,5-9,15-17,19-20H,4,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b5-3+;2-1+/t15?,16-,17-,19+;/m1./s1
InChIKeyVVGGUKLMKGGKIU-VDGCFQBGSA-N
MW399.49 g/mol
LogP3.63
Rot. Bonds6

About (E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

(E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 70302538) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID70302538
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC/C=C/c1ccc([C@H]2CC3CC[C@@H](N3)[C@H]2C(=O)CC)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H25NO.C4H4O4/c1-3-5-13-6-8-14(9-7-13)16-12-15-10-11-17(20-15)19(16)18(21)4-2;5-3(6)1-2-4(7)8/h3,5-9,15-17,19-20H,4,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b5-3+;2-1+/t15?,16-,17-,19+;/m1./s1
InChIKeyVVGGUKLMKGGKIU-VDGCFQBGSA-N
XLogP3.63
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 70302538) is (E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is C/C=C/c1ccc([C@H]2CC3CC[C@@H](N3)[C@H]2C(=O)CC)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is VVGGUKLMKGGKIU-VDGCFQBGSA-N. The full InChI is InChI=1S/C19H25NO.C4H4O4/c1-3-5-13-6-8-14(9-7-13)16-12-15-10-11-17(20-15)19(16)18(21)4-2;5-3(6)1-2-4(7)8/h3,5-9,15-17,19-20H,4,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b5-3+;2-1+/t15?,16-,17-,19+;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
(E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 399.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 70302538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).