3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate

C10H13BrN2O4 — CID 71987886

IUPAC3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate
SMILESCc1cc(Br)oc1C(=O)OCCCNC(N)=O
InChIInChI=1S/C10H13BrN2O4/c1-6-5-7(11)17-8(6)9(14)16-4-2-3-13-10(12)15/h5H,2-4H2,1H3,(H3,12,13,15)
InChIKeyFFXMOHKWFZFSOA-UHFFFAOYSA-N
MW305.13 g/mol
LogP1.57
Rot. Bonds5

About 3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate

3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate (PubChem CID 71987886) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is 3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Name3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate
PubChem CID71987886
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Name3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate
SMILESCc1cc(Br)oc1C(=O)OCCCNC(N)=O
InChIInChI=1S/C10H13BrN2O4/c1-6-5-7(11)17-8(6)9(14)16-4-2-3-13-10(12)15/h5H,2-4H2,1H3,(H3,12,13,15)
InChIKeyFFXMOHKWFZFSOA-UHFFFAOYSA-N
XLogP1.57
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-3-methylfuran-2-carbonyl)amino]ethyl carbamate
CID 86787888
3-(carbamoylamino)propyl 5-chlorofuran-2-carboxylate
CID 71987892
(2,5-dimethoxyphenyl)methyl 5-bromo-3-methylfuran-2-carboxylate
CID 78888306
5-bromo-N-(3-cyclopentylpropyl)-3-methylfuran-2-carboxamide
CID 55774303
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate
CID 71987902
5-bromo-N-(2-cycloheptyloxyethyl)-3-methylfuran-2-carboxamide
CID 136526522
3-methoxypropylurea
CID 2064040
5-bromo-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylfuran-2-carboxamide
CID 111695089
N-benzyl-5-bromo-3-methylfuran-2-carboxamide
CID 47242031
methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate
CID 95781042
3-(carbamoylamino)propyl 3-phenylthiophene-2-carboxylate
CID 71987891

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate?
The IUPAC name of 3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate (CID 71987886) is 3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate.
What is the SMILES notation for 3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate?
The canonical SMILES for 3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate is Cc1cc(Br)oc1C(=O)OCCCNC(N)=O.
What is the InChIKey of 3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate?
The InChIKey is FFXMOHKWFZFSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4/c1-6-5-7(11)17-8(6)9(14)16-4-2-3-13-10(12)15/h5H,2-4H2,1H3,(H3,12,13,15).
What are the key properties of 3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate?
3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate has a molecular weight of 305.13 g/mol, XLogP of 1.57, 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-bromo-3-methylfuran-2-carboxylate is sourced from PubChem (CID 71987886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).