tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate

C17H22N2O4 — CID 169354657

IUPACtert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cccc(N=C=O)c2)C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-9-5-8-15(11-19)22-14-7-4-6-13(10-14)18-12-20/h4,6-7,10,15H,5,8-9,11H2,1-3H3
InChIKeyNRZKQJWXMOUAMB-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate

tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate (PubChem CID 169354657) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate
PubChem CID169354657
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cccc(N=C=O)c2)C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-9-5-8-15(11-19)22-14-7-4-6-13(10-14)18-12-20/h4,6-7,10,15H,5,8-9,11H2,1-3H3
InChIKeyNRZKQJWXMOUAMB-UHFFFAOYSA-N
XLogP3.43
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.43
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 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 99866452
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate
CID 122694530
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
CID 176877608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate (CID 169354657) is tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Oc2cccc(N=C=O)c2)C1.
What is the InChIKey of tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate?
The InChIKey is NRZKQJWXMOUAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-9-5-8-15(11-19)22-14-7-4-6-13(10-14)18-12-20/h4,6-7,10,15H,5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate?
tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 169354657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).