3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid

C8H13NO4 — CID 87791500

IUPAC3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(C)CCO
InChIInChI=1S/C8H13NO4/c1-6(5-7(11)12)8(13)9(2)3-4-10/h10H,1,3-5H2,2H3,(H,11,12)
InChIKeyBKUWRXSWQHWOAX-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.53
Rot. Bonds5

About 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid

3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid (PubChem CID 87791500) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid
PubChem CID87791500
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(C)CCO
InChIInChI=1S/C8H13NO4/c1-6(5-7(11)12)8(13)9(2)3-4-10/h10H,1,3-5H2,2H3,(H,11,12)
InChIKeyBKUWRXSWQHWOAX-UHFFFAOYSA-N
XLogP-0.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.53
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

3-(Diethylcarbamoyl)but-3-enoic acid
CID 21489709
3-[Bis(prop-2-enyl)carbamoyl]but-3-enoic acid
CID 21807172
4-[2-Hydroxyethyl(2-methylprop-2-enoyl)amino]-2-methylidenebutanoic acid
CID 53925690
3-(Dibutylcarbamoyl)but-3-enoic acid
CID 54154977
3-(2-Hydroxyethylcarbamoyl)but-3-enoic acid
CID 87791211
4-[2-Hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid
CID 87791497
4-hydroxy-N,N-bis(2-hydroxyethyl)-2-methylidenebutanamide
CID 89741775
3-[Bis(2-hydroxypropyl)carbamoyl]but-3-enoic acid
CID 118533944
4-[Bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid
CID 118533949
3-[Methyl(prop-2-enyl)carbamoyl]but-3-enoic acid
CID 126687826
Methyl 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoate
CID 126757632
3-[[(E)-but-2-enyl]-methylcarbamoyl]but-3-enoic acid
CID 137533542

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid?
The IUPAC name of 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid (CID 87791500) is 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)N(C)CCO.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid?
The InChIKey is BKUWRXSWQHWOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(5-7(11)12)8(13)9(2)3-4-10/h10H,1,3-5H2,2H3,(H,11,12).
What are the key properties of 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid?
3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)carbamoyl]but-3-enoic acid is sourced from PubChem (CID 87791500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).