3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate

C9H11ClN2O4 — CID 71987892

IUPAC3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate
SMILESNC(=O)NCCCOC(=O)c1ccc(Cl)o1
InChIInChI=1S/C9H11ClN2O4/c10-7-3-2-6(16-7)8(13)15-5-1-4-12-9(11)14/h2-3H,1,4-5H2,(H3,11,12,14)
InChIKeyIFSCEHFPYBAPMX-UHFFFAOYSA-N
MW246.65 g/mol
LogP1.15
Rot. Bonds5

About 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate

3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate (PubChem CID 71987892) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate.

Molecular Properties

Compound Name3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate
PubChem CID71987892
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Name3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate
SMILESNC(=O)NCCCOC(=O)c1ccc(Cl)o1
InChIInChI=1S/C9H11ClN2O4/c10-7-3-2-6(16-7)8(13)15-5-1-4-12-9(11)14/h2-3H,1,4-5H2,(H3,11,12,14)
InChIKeyIFSCEHFPYBAPMX-UHFFFAOYSA-N
XLogP1.15
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(5-bromofuran-2-carbonyl)oxyhexyl 5-bromofuran-2-carboxylate
CID 4926795
3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate
CID 71987886
N-[3-(4-aminocyclohexyl)oxypropyl]-5-chlorofuran-2-carboxamide
CID 63871144
3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate
CID 71987902
2-[2-[(5-chlorofuran-2-carbonyl)amino]ethoxy]acetic acid
CID 79468837
5-chloro-N-(5,5,5-trifluoropentyl)furan-2-carboxamide
CID 103839345
3-phenylpropylurea;hydrochloride
CID 174579396
N-(3-amino-2-hydroxy-3-oxopropyl)-5-chlorofuran-2-carboxamide
CID 107260877
disodium bis(5-chlorofuran-2-carboxylate)
CID 159781926
3-methoxypropylurea
CID 2064040
5-bromo-N-[3-(2-chloroethoxy)propyl]furan-2-carboxamide
CID 106306986
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate?
The IUPAC name of 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate (CID 71987892) is 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate.
What is the SMILES notation for 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate?
The canonical SMILES for 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate is NC(=O)NCCCOC(=O)c1ccc(Cl)o1.
What is the InChIKey of 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate?
The InChIKey is IFSCEHFPYBAPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4/c10-7-3-2-6(16-7)8(13)15-5-1-4-12-9(11)14/h2-3H,1,4-5H2,(H3,11,12,14).
What are the key properties of 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate?
3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate has a molecular weight of 246.65 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate is sourced from PubChem (CID 71987892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).