methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate

C14H16N2O3 — CID 169355180

IUPACmethyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C14H16N2O3/c1-19-14(18)11-6-8-16(9-7-11)13-4-2-12(3-5-13)15-10-17/h2-5,11H,6-9H2,1H3
InChIKeyMTUCLGCDAQSDIX-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.04
Rot. Bonds3

About methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate

methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate (PubChem CID 169355180) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate
PubChem CID169355180
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C14H16N2O3/c1-19-14(18)11-6-8-16(9-7-11)13-4-2-12(3-5-13)15-10-17/h2-5,11H,6-9H2,1H3
InChIKeyMTUCLGCDAQSDIX-UHFFFAOYSA-N
XLogP2.04
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate (CID 169355180) is methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(N=C=O)cc2)CC1.
What is the InChIKey of methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate?
The InChIKey is MTUCLGCDAQSDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-14(18)11-6-8-16(9-7-11)13-4-2-12(3-5-13)15-10-17/h2-5,11H,6-9H2,1H3.
What are the key properties of methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate?
methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 169355180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).