3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid

C9H16N2O3 — CID 103261044

IUPAC3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNN1CCOCC1
InChIInChI=1S/C9H16N2O3/c1-8(6-9(12)13)7-10-11-2-4-14-5-3-11/h6,10H,2-5,7H2,1H3,(H,12,13)
InChIKeyBGILOWSTJZCJFG-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.15
Rot. Bonds4

About 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid

3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid (PubChem CID 103261044) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid
PubChem CID103261044
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNN1CCOCC1
InChIInChI=1S/C9H16N2O3/c1-8(6-9(12)13)7-10-11-2-4-14-5-3-11/h6,10H,2-5,7H2,1H3,(H,12,13)
InChIKeyBGILOWSTJZCJFG-UHFFFAOYSA-N
XLogP-0.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
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 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid (CID 103261044) is 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid is CC(=CC(=O)O)CNN1CCOCC1.
What is the InChIKey of 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid?
The InChIKey is BGILOWSTJZCJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-8(6-9(12)13)7-10-11-2-4-14-5-3-11/h6,10H,2-5,7H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid?
3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(morpholin-4-ylamino)but-2-enoic acid is sourced from PubChem (CID 103261044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).