2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid

C16H22N2O4 — CID 22238030

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)c2ccccc2C1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-8-17(11-14(19)20)13-7-5-4-6-12(13)10-18/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyJRRBDSIHPUQMMU-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.33
Rot. Bonds2

About 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 22238030) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID22238030
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)c2ccccc2C1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-8-17(11-14(19)20)13-7-5-4-6-12(13)10-18/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyJRRBDSIHPUQMMU-UHFFFAOYSA-N
XLogP2.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91026748
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135
tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate
CID 97071912
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 67112342

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid (CID 22238030) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCN(CC(=O)O)c2ccccc2C1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is JRRBDSIHPUQMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-8-17(11-14(19)20)13-7-5-4-6-12(13)10-18/h4-7H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 22238030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).