tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate

C12H20N2O2 — CID 22135013

IUPACtert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate
SMILES[C-]#[N+]CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-7-5-10(6-8-14)9-13-4/h10H,5-9H2,1-3H3
InChIKeyMNCGGBCTAQBVPW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate

tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate (PubChem CID 22135013) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate
PubChem CID22135013
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate
SMILES[C-]#[N+]CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-7-5-10(6-8-14)9-13-4/h10H,5-9H2,1-3H3
InChIKeyMNCGGBCTAQBVPW-UHFFFAOYSA-N
XLogP2.55
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate (CID 22135013) is tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate is [C-]#[N+]CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate?
The InChIKey is MNCGGBCTAQBVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-7-5-10(6-8-14)9-13-4/h10H,5-9H2,1-3H3.
What are the key properties of tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 22135013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).