tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate

C20H29N3O4 — CID 18651477

IUPACtert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)C(=O)N[C@@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C20H29N3O4/c1-19(2,3)27-18(26)21-12-20(4,5)17(25)23-15-11-10-13-8-6-7-9-14(13)22-16(15)24/h6-9,15H,10-12H2,1-5H3,(H,21,26)(H,22,24)(H,23,25)/t15-/m1/s1
InChIKeyQGADFBMUYNWUAU-OAHLLOKOSA-N
MW375.47 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate

tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate (PubChem CID 18651477) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate
PubChem CID18651477
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)C(=O)N[C@@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C20H29N3O4/c1-19(2,3)27-18(26)21-12-20(4,5)17(25)23-15-11-10-13-8-6-7-9-14(13)22-16(15)24/h6-9,15H,10-12H2,1-5H3,(H,21,26)(H,22,24)(H,23,25)/t15-/m1/s1
InChIKeyQGADFBMUYNWUAU-OAHLLOKOSA-N
XLogP2.61
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate (CID 18651477) is tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)C(=O)N[C@@H]1CCc2ccccc2NC1=O.
What is the InChIKey of tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate?
The InChIKey is QGADFBMUYNWUAU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-19(2,3)27-18(26)21-12-20(4,5)17(25)23-15-11-10-13-8-6-7-9-14(13)22-16(15)24/h6-9,15H,10-12H2,1-5H3,(H,21,26)(H,22,24)(H,23,25)/t15-/m1/s1.
What are the key properties of tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate?
tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate has a molecular weight of 375.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate is sourced from PubChem (CID 18651477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).