[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate

C10H10FN3O4 — CID 61322622

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
SMILESNC(=O)NC(=O)COC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H10FN3O4/c11-6-2-1-5(3-7(6)12)9(16)18-4-8(15)14-10(13)17/h1-3H,4,12H2,(H3,13,14,15,17)
InChIKeyIIENGILYAOMXHN-UHFFFAOYSA-N
MW255.20 g/mol
LogP-0.24
Rot. Bonds3

About [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate

[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate (PubChem CID 61322622) has the molecular formula C10H10FN3O4 and a molecular weight of 255.20 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
PubChem CID61322622
Molecular FormulaC10H10FN3O4
Molecular Weight255.20 g/mol
Exact Mass255.07
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
SMILESNC(=O)NC(=O)COC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H10FN3O4/c11-6-2-1-5(3-7(6)12)9(16)18-4-8(15)14-10(13)17/h1-3H,4,12H2,(H3,13,14,15,17)
InChIKeyIIENGILYAOMXHN-UHFFFAOYSA-N
XLogP-0.24
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627221
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61322567
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61322799
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61321672
[2-(carbamoylamino)-2-oxoethyl] 4-iodobenzoate
CID 2469650
propyl 3-amino-4-fluorobenzoate
CID 60834719
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324
[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 5034926
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate (CID 61322622) is [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate is NC(=O)NC(=O)COC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate?
The InChIKey is IIENGILYAOMXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O4/c11-6-2-1-5(3-7(6)12)9(16)18-4-8(15)14-10(13)17/h1-3H,4,12H2,(H3,13,14,15,17).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate?
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate has a molecular weight of 255.20 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate is sourced from PubChem (CID 61322622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).