5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid

C14H16N2O3 — CID 115100006

IUPAC5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
SMILESCN1CC2(CCC2)C(=O)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H16N2O3/c1-16-8-14(5-2-6-14)13(19)15-10-4-3-9(12(17)18)7-11(10)16/h3-4,7H,2,5-6,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyLVCOYMXZYFPRQD-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.94
Rot. Bonds1

About 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid

5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid (PubChem CID 115100006) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
PubChem CID115100006
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
SMILESCN1CC2(CCC2)C(=O)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H16N2O3/c1-16-8-14(5-2-6-14)13(19)15-10-4-3-9(12(17)18)7-11(10)16/h3-4,7H,2,5-6,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyLVCOYMXZYFPRQD-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

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Related Compounds

1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid
CID 115100184
7-hydroxy-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-2-one
CID 115099669
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115099890
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid
CID 115099951
3-oxospiro[1,4-dihydroquinoxaline-2,1'-cyclobutane]-6-carboxylic acid
CID 81167355
2-oxospiro[1,4-dihydroquinoxaline-3,1'-cyclobutane]-6-carboxylic acid
CID 82791107
6-hydroxy-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099258
4-butyl-2-oxo-1,3-dihydroquinoxaline-6-carboxylic acid
CID 117006524
3-ethyl-4-methyl-2-oxo-1,3-dihydroquinoxaline-6-carboxylic acid
CID 82790655
6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
CID 115099559

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid?
The IUPAC name of 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid (CID 115100006) is 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid.
What is the SMILES notation for 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid?
The canonical SMILES for 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid is CN1CC2(CCC2)C(=O)Nc2ccc(C(=O)O)cc21.
What is the InChIKey of 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid?
The InChIKey is LVCOYMXZYFPRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16-8-14(5-2-6-14)13(19)15-10-4-3-9(12(17)18)7-11(10)16/h3-4,7H,2,5-6,8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid?
5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-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 5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid is sourced from PubChem (CID 115100006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).