3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid

C12H15NO5 — CID 115185022

IUPAC3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)C2(C(=O)O)COC2)o1
InChIInChI=1S/C12H15NO5/c1-8-3-4-9(18-8)5-13(2)10(14)12(11(15)16)6-17-7-12/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyXGBFIGNEEXDNJO-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.65
Rot. Bonds4

About 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid

3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid (PubChem CID 115185022) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid
PubChem CID115185022
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)C2(C(=O)O)COC2)o1
InChIInChI=1S/C12H15NO5/c1-8-3-4-9(18-8)5-13(2)10(14)12(11(15)16)6-17-7-12/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyXGBFIGNEEXDNJO-UHFFFAOYSA-N
XLogP0.65
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699895
1-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
CID 81179940
methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
CID 115170193
1-[methyl-[(5-methylfuran-2-yl)methyl]amino]cyclopentane-1-carboxylic acid
CID 114990412
3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid
CID 115248557
3-amino-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 115192836
2-[1-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]azetidin-3-yl]acetic acid
CID 64618420
2-N,5-N-dimethyl-2-N,5-N-bis[(5-methylfuran-2-yl)methyl]thiophene-2,5-dicarboxamide
CID 56809035
(2S)-2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61146960
(2R,5S)-5-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944233
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-propylpiperidine-3-carboxamide
CID 63130099
(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 78967844

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid (CID 115185022) is 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid is Cc1ccc(CN(C)C(=O)C2(C(=O)O)COC2)o1.
What is the InChIKey of 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid?
The InChIKey is XGBFIGNEEXDNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8-3-4-9(18-8)5-13(2)10(14)12(11(15)16)6-17-7-12/h3-4H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid?
3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid has a molecular weight of 253.25 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115185022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).