tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate

C17H21N3O4 — CID 169353901

IUPACtert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2N=C=O)CC1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)20-10-8-19(9-11-20)15(22)13-6-4-5-7-14(13)18-12-21/h4-7H,8-11H2,1-3H3
InChIKeyVYAPWHRYEUBULD-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.35
Rot. Bonds2

About tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate

tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate (PubChem CID 169353901) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate
PubChem CID169353901
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2N=C=O)CC1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)20-10-8-19(9-11-20)15(22)13-6-4-5-7-14(13)18-12-21/h4-7H,8-11H2,1-3H3
InChIKeyVYAPWHRYEUBULD-UHFFFAOYSA-N
XLogP2.35
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate
CID 169367425
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
tert-butyl 4-[2-(dimethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 110312079
tert-butyl 4-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 55698240
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172978043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate (CID 169353901) is tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2N=C=O)CC1.
What is the InChIKey of tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate?
The InChIKey is VYAPWHRYEUBULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)20-10-8-19(9-11-20)15(22)13-6-4-5-7-14(13)18-12-21/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 169353901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).