1-(benzylamino)cyclobutane-1,2-dicarboxylic acid

C13H15NO4 — CID 18971293

IUPAC1-(benzylamino)cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCC1(NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4/c15-11(16)10-6-7-13(10,12(17)18)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,15,16)(H,17,18)
InChIKeySFSMDSWMBLRSNP-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.09
Rot. Bonds5

About 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid

1-(benzylamino)cyclobutane-1,2-dicarboxylic acid (PubChem CID 18971293) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(benzylamino)cyclobutane-1,2-dicarboxylic acid
PubChem CID18971293
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(benzylamino)cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCC1(NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4/c15-11(16)10-6-7-13(10,12(17)18)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,15,16)(H,17,18)
InChIKeySFSMDSWMBLRSNP-UHFFFAOYSA-N
XLogP1.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzylamino)-2-methylcyclopentane-1-carboxylic acid
CID 65045391
trans-(1S,2R)-1-(benzylamino)-2-phenylcyclopropane-1-carboxylic acid
CID 89498617
4-(benzylamino)-3-ethylpiperidine-4-carboxylic acid
CID 114509068
1-(benzylamino)-2-methylcyclopentane-1-carboxamide
CID 65045227
1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
2-[1-(benzylamino)-4-methylcyclohexyl]acetic acid
CID 83693626
1-(carbamoylamino)cyclobutane-1,2-dicarboxylic acid
CID 130020232
2-(benzylamino)-1,3-dihydroindene-2-carboxylic acid
CID 60992148
1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 16788652
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid (CID 18971293) is 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid is O=C(O)C1CCC1(NCc1ccccc1)C(=O)O.
What is the InChIKey of 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid?
The InChIKey is SFSMDSWMBLRSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-11(16)10-6-7-13(10,12(17)18)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,15,16)(H,17,18).
What are the key properties of 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid?
1-(benzylamino)cyclobutane-1,2-dicarboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 18971293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).