(E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid

C13H22N2O3 — CID 55237498

IUPAC(E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H22N2O3/c1-11(8-13(16)17)9-14-3-2-12(10-14)15-4-6-18-7-5-15/h8,12H,2-7,9-10H2,1H3,(H,16,17)/b11-8+
InChIKeyBLUDQKXHUPSEMR-DHZHZOJOSA-N
MW254.33 g/mol
LogP0.42
Rot. Bonds4

About (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid

(E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid (PubChem CID 55237498) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
PubChem CID55237498
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H22N2O3/c1-11(8-13(16)17)9-14-3-2-12(10-14)15-4-6-18-7-5-15/h8,12H,2-7,9-10H2,1H3,(H,16,17)/b11-8+
InChIKeyBLUDQKXHUPSEMR-DHZHZOJOSA-N
XLogP0.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
CID 63170485
2-[(3-Morpholin-4-ylpyrrolidin-1-yl)methyl]prop-2-enoic acid
CID 64113823
3-Methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
CID 76218028
4-(3-Morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
CID 76986932
2,3-Dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
CID 76992124
3-Methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
CID 77006201
3-Methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid
CID 77006276
4-(2,5-Dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid
CID 77006277
4-(3,3-Dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid
CID 77006420
4-(3-Ethylmorpholin-4-yl)-3-methylbut-2-enoic acid
CID 77006511
Methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 77074133
2-Methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
CID 77074149

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid (CID 55237498) is (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid is C/C(=C\C(=O)O)CN1CCC(N2CCOCC2)C1.
What is the InChIKey of (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is BLUDQKXHUPSEMR-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-11(8-13(16)17)9-14-3-2-12(10-14)15-4-6-18-7-5-15/h8,12H,2-7,9-10H2,1H3,(H,16,17)/b11-8+.
What are the key properties of (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid?
(E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 55237498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).