1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid

C14H16N2O3 — CID 115099951

IUPAC1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid
SMILESCN1CC2(CCC2)C(=O)Nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H16N2O3/c1-16-8-14(6-3-7-14)13(19)15-11-9(12(17)18)4-2-5-10(11)16/h2,4-5H,3,6-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyCECJZFJLPHMRNJ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.94
Rot. Bonds1

About 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid

1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid (PubChem CID 115099951) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid
PubChem CID115099951
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid
SMILESCN1CC2(CCC2)C(=O)Nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H16N2O3/c1-16-8-14(6-3-7-14)13(19)15-11-9(12(17)18)4-2-5-10(11)16/h2,4-5H,3,6-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyCECJZFJLPHMRNJ-UHFFFAOYSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid with MolForge

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Related Compounds

6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
CID 115099559
5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100006
4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid
CID 115100144
1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid
CID 113332344
1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid
CID 115100184
6-hydroxy-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099258
2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid
CID 19780143
3-oxospiro[1,4-dihydroquinoxaline-2,1'-cycloheptane]-5-carboxylic acid
CID 115544027
7-hydroxy-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-2-one
CID 115099669
1-cyclopropyl-3-oxo-2,4-dihydroquinoxaline-5-carboxylic acid
CID 83840831
spiro[1,2-dihydroindole-3,1'-cyclobutane]-4-carboxylic acid
CID 139410820
3,3-dimethyl-2-oxo-1,4-dihydroquinoxaline-5-carboxylic acid
CID 112577462

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid?
The IUPAC name of 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid (CID 115099951) is 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid.
What is the SMILES notation for 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid is CN1CC2(CCC2)C(=O)Nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid?
The InChIKey is CECJZFJLPHMRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16-8-14(6-3-7-14)13(19)15-11-9(12(17)18)4-2-5-10(11)16/h2,4-5H,3,6-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid?
1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid is sourced from PubChem (CID 115099951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).