1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

C11H12BrNO4 — CID 99699895

IUPAC1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccc(Br)o1)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C11H12BrNO4/c1-13(6-7-2-3-8(12)17-7)9(14)11(4-5-11)10(15)16/h2-3H,4-6H2,1H3,(H,15,16)
InChIKeyDACKOTGKBVPKSY-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.87
Rot. Bonds4

About 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 99699895) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID99699895
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccc(Br)o1)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C11H12BrNO4/c1-13(6-7-2-3-8(12)17-7)9(14)11(4-5-11)10(15)16/h2-3H,4-6H2,1H3,(H,15,16)
InChIKeyDACKOTGKBVPKSY-UHFFFAOYSA-N
XLogP1.87
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid
CID 115185022
1-[(5-bromofuran-2-yl)methyl]-1-methylurea
CID 131134231
3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid
CID 62232100
N-[(5-bromofuran-2-yl)methyl]-N,5-dimethylthiophene-2-carboxamide
CID 71690397
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-methylpropanamide
CID 60949729
1-[(3,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181912
3,5-dibromo-N-[(5-bromofuran-2-yl)methyl]-N-methylbenzamide
CID 107980321
N-[(5-bromofuran-2-yl)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 71690396
3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid
CID 64896124
3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60948972
3-amino-N-[(5-bromofuran-2-yl)methyl]-N,3-dimethylbutanamide
CID 64676727
1-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
CID 81179940

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 99699895) is 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is CN(Cc1ccc(Br)o1)C(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is DACKOTGKBVPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-13(6-7-2-3-8(12)17-7)9(14)11(4-5-11)10(15)16/h2-3H,4-6H2,1H3,(H,15,16).
What are the key properties of 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 302.12 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 99699895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).