5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C11H14N2O4 — CID 107426517

IUPAC5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESC=CCN(CC=C)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H14N2O4/c1-3-5-13(6-4-2)10(14)9-7-8(11(15)16)12-17-9/h3-4,9H,1-2,5-7H2,(H,15,16)
InChIKeySKGRPIRWOSQKCS-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.42
Rot. Bonds6

About 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426517) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426517
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESC=CCN(CC=C)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H14N2O4/c1-3-5-13(6-4-2)10(14)9-7-8(11(15)16)12-17-9/h3-4,9H,1-2,5-7H2,(H,15,16)
InChIKeySKGRPIRWOSQKCS-UHFFFAOYSA-N
XLogP0.42
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427626
5-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426890
5-[(2-amino-2-oxoethyl)-butylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427001
5-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427191
5-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426978
5-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426984
5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426993
5-[[2-(diethylamino)-2-oxoethyl]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427469
5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426756
5-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427011
5-[methyl(2-pyridin-2-ylethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426726
5-ethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105428413

Frequently Asked Questions

What is the IUPAC name of 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426517) is 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is C=CCN(CC=C)C(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is SKGRPIRWOSQKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-5-13(6-4-2)10(14)9-7-8(11(15)16)12-17-9/h3-4,9H,1-2,5-7H2,(H,15,16).
What are the key properties of 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).