(E)-4-(oxan-4-ylamino)but-2-enoic acid

C9H15NO3 — CID 103239318

IUPAC(E)-4-(oxan-4-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNC1CCOCC1
InChIInChI=1S/C9H15NO3/c11-9(12)2-1-5-10-8-3-6-13-7-4-8/h1-2,8,10H,3-7H2,(H,11,12)/b2-1+
InChIKeyUFAKGDSAGAJPNP-OWOJBTEDSA-N
MW185.22 g/mol
LogP0.40
Rot. Bonds4

About (E)-4-(oxan-4-ylamino)but-2-enoic acid

(E)-4-(oxan-4-ylamino)but-2-enoic acid (PubChem CID 103239318) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (E)-4-(oxan-4-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(oxan-4-ylamino)but-2-enoic acid
PubChem CID103239318
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(E)-4-(oxan-4-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNC1CCOCC1
InChIInChI=1S/C9H15NO3/c11-9(12)2-1-5-10-8-3-6-13-7-4-8/h1-2,8,10H,3-7H2,(H,11,12)/b2-1+
InChIKeyUFAKGDSAGAJPNP-OWOJBTEDSA-N
XLogP0.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(cycloheptylamino)but-2-enoic acid
CID 103237236
methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate
CID 123363006
4-(oxan-4-yloxy)but-2-enoic acid
CID 76941009
2-(oxan-4-ylamino)ethylcarbamic acid
CID 68665690
(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one
CID 144509770
(E)-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 106362463
2,2-dimethyl-3-(oxan-4-ylamino)propanoic acid
CID 79624339
1-[(oxan-4-ylamino)methyl]cyclopropane-1-carboxylic acid
CID 115242782
N-[(E)-but-2-enyl]oxolan-3-amine
CID 107899108
hepta-2,5-dienedioic acid
CID 74058962
(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
CID 103242463
(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920

Frequently Asked Questions

What is the IUPAC name of (E)-4-(oxan-4-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(oxan-4-ylamino)but-2-enoic acid (CID 103239318) is (E)-4-(oxan-4-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(oxan-4-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(oxan-4-ylamino)but-2-enoic acid is O=C(O)/C=C/CNC1CCOCC1.
What is the InChIKey of (E)-4-(oxan-4-ylamino)but-2-enoic acid?
The InChIKey is UFAKGDSAGAJPNP-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H15NO3/c11-9(12)2-1-5-10-8-3-6-13-7-4-8/h1-2,8,10H,3-7H2,(H,11,12)/b2-1+.
What are the key properties of (E)-4-(oxan-4-ylamino)but-2-enoic acid?
(E)-4-(oxan-4-ylamino)but-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(oxan-4-ylamino)but-2-enoic acid is sourced from PubChem (CID 103239318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).