tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate

C18H24N2O2 — CID 58559209

IUPACtert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C18H24N2O2/c1-13-12-15(6-7-16(13)19-5)14-8-10-20(11-9-14)17(21)22-18(2,3)4/h6-7,12,14H,8-11H2,1-4H3
InChIKeyWBOFCISBUGGIME-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.66
Rot. Bonds1

About tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate

tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate (PubChem CID 58559209) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
PubChem CID58559209
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nametert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C18H24N2O2/c1-13-12-15(6-7-16(13)19-5)14-8-10-20(11-9-14)17(21)22-18(2,3)4/h6-7,12,14H,8-11H2,1-4H3
InChIKeyWBOFCISBUGGIME-UHFFFAOYSA-N
XLogP4.66
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 159432878
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate
CID 140797281
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate (CID 58559209) is tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate is [C-]#[N+]c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate?
The InChIKey is WBOFCISBUGGIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13-12-15(6-7-16(13)19-5)14-8-10-20(11-9-14)17(21)22-18(2,3)4/h6-7,12,14H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58559209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).