tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid

C21H29N3O4 — CID 70032833

IUPACtert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCc2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C21H29N3O4/c1-21(2,3)24(20(27)28)17-11-10-15-8-4-5-9-16(15)23(19(17)26)14-18(25)22-12-6-7-13-22/h4-5,8-9,17H,6-7,10-14H2,1-3H3,(H,27,28)
InChIKeyAUFZCFDGHOHIPZ-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid

tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid (PubChem CID 70032833) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid
PubChem CID70032833
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCc2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C21H29N3O4/c1-21(2,3)24(20(27)28)17-11-10-15-8-4-5-9-16(15)23(19(17)26)14-18(25)22-12-6-7-13-22/h4-5,8-9,17H,6-7,10-14H2,1-3H3,(H,27,28)
InChIKeyAUFZCFDGHOHIPZ-UHFFFAOYSA-N
XLogP2.74
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid (CID 70032833) is tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCc2ccccc2N(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid?
The InChIKey is AUFZCFDGHOHIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)24(20(27)28)17-11-10-15-8-4-5-9-16(15)23(19(17)26)14-18(25)22-12-6-7-13-22/h4-5,8-9,17H,6-7,10-14H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid?
tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid has a molecular weight of 387.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]carbamic acid is sourced from PubChem (CID 70032833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).