tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

C29H38ClN5O4 — CID 140860675

About tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 140860675) has the molecular formula C29H38ClN5O4 and a molecular weight of 556.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 140860675
• Molecular Formula: C29H38ClN5O4
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.26
• IUPAC Name: tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)C2(C)C)cc1Cl
• InChI: InChI=1S/C29H38ClN5O4/c1-27(2,3)39-26(37)34-13-11-19(12-14-34)35-17-18(16-32-35)23(36)33-24-28(4,5)25(29(24,6)7)38-20-9-10-22(31-8)21(30)15-20/h9-10,15-17,19,24-25H,11-14H2,1-7H3,(H,33,36)
• InChIKey: IVZTWLKGWXEAEB-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 90.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 140860675) is tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)C2(C)C)cc1Cl.

What is the InChIKey of tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is IVZTWLKGWXEAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O4/c1-27(2,3)39-26(37)34-13-11-19(12-14-34)35-17-18(16-32-35)23(36)33-24-28(4,5)25(29(24,6)7)38-20-9-10-22(31-8)21(30)15-20/h9-10,15-17,19,24-25H,11-14H2,1-7H3,(H,33,36).

What are the key properties of tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 556.11 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140860675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).