4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid

C15H20N2O4 — CID 154577662

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-7-6-16-12-8-10(13(18)19)4-5-11(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyYCCAHFKNAHDUGK-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.55
Rot. Bonds1

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid (PubChem CID 154577662) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid
PubChem CID154577662
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-7-6-16-12-8-10(13(18)19)4-5-11(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyYCCAHFKNAHDUGK-UHFFFAOYSA-N
XLogP2.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 169335178
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 3-oxopiperazine-1-carboxylate;pyrazine
CID 158092707
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
CID 154336197
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
CID 170334114

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid (CID 154577662) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid is CC(C)(C)OC(=O)N1CCNc2cc(C(=O)O)ccc2C1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid?
The InChIKey is YCCAHFKNAHDUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-7-6-16-12-8-10(13(18)19)4-5-11(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid is sourced from PubChem (CID 154577662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).