tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate

C19H27N3O4 — CID 11566694

IUPACtert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1C(=O)N2CCC3=C1C=CC(C3)C2
InChIInChI=1S/C19H27N3O4/c1-11(20-18(25)26-19(2,3)4)16(23)21-15-14-6-5-12-9-13(14)7-8-22(10-12)17(15)24/h5-6,11-12,15H,7-10H2,1-4H3,(H,20,25)(H,21,23)/t11-,12?,15?/m0/s1
InChIKeyDWEIRUTWLUNEPQ-BZUNDVKYSA-N
MW361.44 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate (PubChem CID 11566694) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate
PubChem CID11566694
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1C(=O)N2CCC3=C1C=CC(C3)C2
InChIInChI=1S/C19H27N3O4/c1-11(20-18(25)26-19(2,3)4)16(23)21-15-14-6-5-12-9-13(14)7-8-22(10-12)17(15)24/h5-6,11-12,15H,7-10H2,1-4H3,(H,20,25)(H,21,23)/t11-,12?,15?/m0/s1
InChIKeyDWEIRUTWLUNEPQ-BZUNDVKYSA-N
XLogP1.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate (CID 11566694) is tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1C(=O)N2CCC3=C1C=CC(C3)C2.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate?
The InChIKey is DWEIRUTWLUNEPQ-BZUNDVKYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-11(20-18(25)26-19(2,3)4)16(23)21-15-14-6-5-12-9-13(14)7-8-22(10-12)17(15)24/h5-6,11-12,15H,7-10H2,1-4H3,(H,20,25)(H,21,23)/t11-,12?,15?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[(2-oxo-1-azatricyclo[5.4.1.04,9]dodeca-4(9),5-dien-3-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 11566694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).