(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate

C20H19ClN2O3 — CID 170513726

IUPAC(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(OC2CCN(C(=O)Oc3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C20H19ClN2O3/c1-14-3-5-15(6-4-14)26-20(24)23-11-9-16(10-12-23)25-17-7-8-19(22-2)18(21)13-17/h3-8,13,16H,9-12H2,1H3
InChIKeyAIRRCAFOBFONGT-UHFFFAOYSA-N
MW370.84 g/mol
LogP5.24
Rot. Bonds3

About (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate

(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate (PubChem CID 170513726) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
PubChem CID170513726
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(OC2CCN(C(=O)Oc3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C20H19ClN2O3/c1-14-3-5-15(6-4-14)26-20(24)23-11-9-16(10-12-23)25-17-7-8-19(22-2)18(21)13-17/h3-8,13,16H,9-12H2,1H3
InChIKeyAIRRCAFOBFONGT-UHFFFAOYSA-N
XLogP5.24
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-(4-methylphenoxy)piperidine-1-carboxylate
CID 110397090
[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 170513891
(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
CID 162438921
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
CID 170513880
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
tert-butyl 4-[[4-[4-[1-(3-chloro-4-isocyanophenyl)piperidin-4-yl]oxyphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 169022688
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
2,2-dimethyl-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 90245405
6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
CID 177120319

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate (CID 170513726) is (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate is [C-]#[N+]c1ccc(OC2CCN(C(=O)Oc3ccc(C)cc3)CC2)cc1Cl.
What is the InChIKey of (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate?
The InChIKey is AIRRCAFOBFONGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-14-3-5-15(6-4-14)26-20(24)23-11-9-16(10-12-23)25-17-7-8-19(22-2)18(21)13-17/h3-8,13,16H,9-12H2,1H3.
What are the key properties of (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate?
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate has a molecular weight of 370.84 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 170513726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).