tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate

C16H21N3O2 — CID 20785690

IUPACtert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
SMILES[C-]#[N+]c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-6-13(12-14)17-4/h5-7,12H,8-11H2,1-3H3
InChIKeyXEEMXAOUXKLKPL-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate

tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate (PubChem CID 20785690) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
PubChem CID20785690
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nametert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
SMILES[C-]#[N+]c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-6-13(12-14)17-4/h5-7,12H,8-11H2,1-3H3
InChIKeyXEEMXAOUXKLKPL-UHFFFAOYSA-N
XLogP3.29
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate
CID 87152988
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
CID 155669793
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate (CID 20785690) is tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate is [C-]#[N+]c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate?
The InChIKey is XEEMXAOUXKLKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-6-13(12-14)17-4/h5-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate?
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 20785690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).