tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate

C19H28N2O3 — CID 153279153

IUPACtert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate
SMILES[C-]#[N+]C1=C[C@@]2(C)CCN(C(=O)OC(C)(C)C)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C19H28N2O3/c1-17(2,3)24-16(23)21-10-8-14-18(4,5)15(22)13(20-7)12-19(14,6)9-11-21/h12,14H,8-11H2,1-6H3/t14-,19-/m1/s1
InChIKeyDMECEFHTCAMZRL-AUUYWEPGSA-N
MW332.44 g/mol
LogP4.05
Rot. Bonds

About tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate

tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate (PubChem CID 153279153) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate
PubChem CID153279153
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate
SMILES[C-]#[N+]C1=C[C@@]2(C)CCN(C(=O)OC(C)(C)C)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C19H28N2O3/c1-17(2,3)24-16(23)21-10-8-14-18(4,5)15(22)13(20-7)12-19(14,6)9-11-21/h12,14H,8-11H2,1-6H3/t14-,19-/m1/s1
InChIKeyDMECEFHTCAMZRL-AUUYWEPGSA-N
XLogP4.05
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate with MolForge

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Related Compounds

(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride
CID 162173984
tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
CID 146248477
tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
CID 153279066
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747623
tert-butyl 4-hydroxy-4-[(1S)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747622
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate
CID 139291282
tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597122
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclohexyl]piperidine-1-carboxylate
CID 124850116
tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
CID 140729112
tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
CID 124523417

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate (CID 153279153) is tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate is [C-]#[N+]C1=C[C@@]2(C)CCN(C(=O)OC(C)(C)C)CC[C@@H]2C(C)(C)C1=O.
What is the InChIKey of tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate?
The InChIKey is DMECEFHTCAMZRL-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-17(2,3)24-16(23)21-10-8-14-18(4,5)15(22)13(20-7)12-19(14,6)9-11-21/h12,14H,8-11H2,1-6H3/t14-,19-/m1/s1.
What are the key properties of tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate?
tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate is sourced from PubChem (CID 153279153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).