(E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol

C11H19NO5 — CID 70589053

IUPAC(E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol
SMILESCN(C)[C@H]1CCC[C@@H]1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H15NO.C4H4O4/c1-8(2)6-4-3-5-7(6)9;5-3(6)1-2-4(7)8/h6-7,9H,3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t6-,7-;/m0./s1
InChIKeyIUJMVQLNZRLYLY-WWERSDSASA-N
MW245.27 g/mol
LogP0.17
Rot. Bonds3

About (E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol

(E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol (PubChem CID 70589053) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol
PubChem CID70589053
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol
SMILESCN(C)[C@H]1CCC[C@@H]1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H15NO.C4H4O4/c1-8(2)6-4-3-5-7(6)9;5-3(6)1-2-4(7)8/h6-7,9H,3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t6-,7-;/m0./s1
InChIKeyIUJMVQLNZRLYLY-WWERSDSASA-N
XLogP0.17
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.17
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;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol?
The IUPAC name of (E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol (CID 70589053) is (E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol?
The canonical SMILES for (E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol is CN(C)[C@H]1CCC[C@@H]1O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol?
The InChIKey is IUJMVQLNZRLYLY-WWERSDSASA-N. The full InChI is InChI=1S/C7H15NO.C4H4O4/c1-8(2)6-4-3-5-7(6)9;5-3(6)1-2-4(7)8/h6-7,9H,3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t6-,7-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol?
(E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol has a molecular weight of 245.27 g/mol, XLogP of 0.17, 3 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;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol is sourced from PubChem (CID 70589053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).