(E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid

C10H17NO3 — CID 116956389

IUPAC(E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)C1CCOCC1
InChIInChI=1S/C10H17NO3/c1-11-9(2-3-10(12)13)8-4-6-14-7-5-8/h2-3,8-9,11H,4-7H2,1H3,(H,12,13)/b3-2+
InChIKeyHWQSEOSNCKSEBL-NSCUHMNNSA-N
MW199.25 g/mol
LogP0.64
Rot. Bonds4

About (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid

(E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid (PubChem CID 116956389) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid
PubChem CID116956389
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)C1CCOCC1
InChIInChI=1S/C10H17NO3/c1-11-9(2-3-10(12)13)8-4-6-14-7-5-8/h2-3,8-9,11H,4-7H2,1H3,(H,12,13)/b3-2+
InChIKeyHWQSEOSNCKSEBL-NSCUHMNNSA-N
XLogP0.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.64
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-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid
CID 116956395
2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid
CID 116957433
3-[methylamino(oxan-4-yl)methyl]oxetane-3-carboxylic acid
CID 116959388
1-[methylamino(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 116958211
5-(methylamino)-5-(oxan-4-yl)pentan-2-one
CID 116956247
(Z)-3-[(3S)-oxolan-3-yl]prop-2-enoic acid
CID 124583830
methyl N-[1-(oxan-4-yl)-2-oxoethyl]carbamate;naphthalene
CID 161375634
2-(methylamino)-2-[3-(oxan-4-yl)oxetan-3-yl]acetic acid
CID 116875690
(E)-4-(oxan-4-ylamino)but-2-enoic acid
CID 103239318
4-(oxan-4-yloxy)but-2-enoic acid
CID 76941009
3-(dimethylamino)-3-(oxan-4-yl)propanoic acid
CID 64528543
N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine
CID 79178613

Frequently Asked Questions

What is the IUPAC name of (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid (CID 116956389) is (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid is CNC(/C=C/C(=O)O)C1CCOCC1.
What is the InChIKey of (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid?
The InChIKey is HWQSEOSNCKSEBL-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H17NO3/c1-11-9(2-3-10(12)13)8-4-6-14-7-5-8/h2-3,8-9,11H,4-7H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid?
(E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid is sourced from PubChem (CID 116956389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).