(E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide

C21H30N2O6 — CID 88762037

IUPAC(E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide
SMILESCCCCN(C(=O)c1ccccc1)[C@@H]1CN(CC)C[C@H]1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H26N2O2.C4H4O4/c1-3-5-11-19(15-12-18(4-2)13-16(15)20)17(21)14-9-7-6-8-10-14;5-3(6)1-2-4(7)8/h6-10,15-16,20H,3-5,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16-;/m1./s1
InChIKeySHNZSHRMJPVMST-GVNJZHQWSA-N
MW406.48 g/mol
LogP1.71
Rot. Bonds8

About (E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide

(E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide (PubChem CID 88762037) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide
PubChem CID88762037
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name(E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide
SMILESCCCCN(C(=O)c1ccccc1)[C@@H]1CN(CC)C[C@H]1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H26N2O2.C4H4O4/c1-3-5-11-19(15-12-18(4-2)13-16(15)20)17(21)14-9-7-6-8-10-14;5-3(6)1-2-4(7)8/h6-10,15-16,20H,3-5,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16-;/m1./s1
InChIKeySHNZSHRMJPVMST-GVNJZHQWSA-N
XLogP1.71
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide?
The IUPAC name of (E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide (CID 88762037) is (E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide is CCCCN(C(=O)c1ccccc1)[C@@H]1CN(CC)C[C@H]1O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide?
The InChIKey is SHNZSHRMJPVMST-GVNJZHQWSA-N. The full InChI is InChI=1S/C17H26N2O2.C4H4O4/c1-3-5-11-19(15-12-18(4-2)13-16(15)20)17(21)14-9-7-6-8-10-14;5-3(6)1-2-4(7)8/h6-10,15-16,20H,3-5,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide?
(E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide has a molecular weight of 406.48 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-butyl-N-[(3R,4R)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide is sourced from PubChem (CID 88762037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).