trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate

C13H14BrN2O5- — CID 7310004

IUPACtrans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-])c1ccc(Br)o1
InChIInChI=1S/C13H15BrN2O5/c14-10-6-5-9(21-10)12(18)16-15-11(17)7-3-1-2-4-8(7)13(19)20/h5-8H,1-4H2,(H,15,17)(H,16,18)(H,19,20)/p-1/t7-,8-/m1/s1
InChIKeyPDMGKIBLBKTJEC-HTQZYQBOSA-M
MW358.17 g/mol
LogP0.36
Rot. Bonds3

About trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7310004) has the molecular formula C13H14BrN2O5- and a molecular weight of 358.17 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate
PubChem CID7310004
Molecular FormulaC13H14BrN2O5-
Molecular Weight358.17 g/mol
Exact Mass357.01
IUPAC Nametrans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-])c1ccc(Br)o1
InChIInChI=1S/C13H15BrN2O5/c14-10-6-5-9(21-10)12(18)16-15-11(17)7-3-1-2-4-8(7)13(19)20/h5-8H,1-4H2,(H,15,17)(H,16,18)(H,19,20)/p-1/t7-,8-/m1/s1
InChIKeyPDMGKIBLBKTJEC-HTQZYQBOSA-M
XLogP0.36
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-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

1-[(5-bromofuran-2-carbonyl)amino]-3-cyclohexylurea
CID 4678581
(1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51017946
5-bromo-N-cyclododecylfuran-2-carboxamide
CID 2072742
5-bromo-N-cyclopentyloxyfuran-2-carboxamide
CID 83202863
trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 6949246
5-bromo-N-(2-cyclopentylethyl)furan-2-carboxamide
CID 55028748
N-[(1R,2R)-2-aminocyclohexyl]-5-bromofuran-2-carboxamide
CID 93452199
N'-[2-(1-adamantyl)acetyl]-5-bromofuran-2-carbohydrazide
CID 26177274
5-bromo-N-(1-cyclohexylethyl)furan-2-carboxamide
CID 55069127
5-bromo-N-[2-(bromomethyl)cyclohexyl]furan-2-carboxamide
CID 106367301
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035
trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7429966

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate (CID 7310004) is trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate is O=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-])c1ccc(Br)o1.
What is the InChIKey of trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is PDMGKIBLBKTJEC-HTQZYQBOSA-M. The full InChI is InChI=1S/C13H15BrN2O5/c14-10-6-5-9(21-10)12(18)16-15-11(17)7-3-1-2-4-8(7)13(19)20/h5-8H,1-4H2,(H,15,17)(H,16,18)(H,19,20)/p-1/t7-,8-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 358.17 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7310004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).