tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate

C18H22N2O3 — CID 140729112

IUPACtert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(c2ccc(C=O)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H22N2O3/c1-17(2,3)23-16(22)20-11-9-18(19-4,10-12-20)15-7-5-14(13-21)6-8-15/h5-8,13H,9-12H2,1-3H3
InChIKeyMVGIYYVSBHKKDZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate

tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate (PubChem CID 140729112) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
PubChem CID140729112
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nametert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(c2ccc(C=O)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H22N2O3/c1-17(2,3)23-16(22)20-11-9-18(19-4,10-12-20)15-7-5-14(13-21)6-8-15/h5-8,13H,9-12H2,1-3H3
InChIKeyMVGIYYVSBHKKDZ-UHFFFAOYSA-N
XLogP3.64
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 158455390
CID 158455390
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate
CID 88854575
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate
CID 123170075
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
CID 59531587
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate (CID 140729112) is tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate is [C-]#[N+]C1(c2ccc(C=O)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate?
The InChIKey is MVGIYYVSBHKKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-17(2,3)23-16(22)20-11-9-18(19-4,10-12-20)15-7-5-14(13-21)6-8-15/h5-8,13H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate?
tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate is sourced from PubChem (CID 140729112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).