(2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate

C26H36ClN3O3 — CID 163391985

About (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate

(2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (PubChem CID 163391985) has the molecular formula C26H36ClN3O3 and a molecular weight of 474.05 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
• PubChem CID: 163391985
• Molecular Formula: C26H36ClN3O3
• Molecular Weight: 474.05 g/mol
• Exact Mass: 473.24
• IUPAC Name: (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
• SMILES: CC(C)C1CCC(OC[C@H]2[C@@H](c3ccn[nH]3)CCCN2C(=O)OCc2ccccc2Cl)CC1
• InChI: InChI=1S/C26H36ClN3O3/c1-18(2)19-9-11-21(12-10-19)32-17-25-22(24-13-14-28-29-24)7-5-15-30(25)26(31)33-16-20-6-3-4-8-23(20)27/h3-4,6,8,13-14,18-19,21-22,25H,5,7,9-12,15-17H2,1-2H3,(H,28,29)/t19?,21?,22-,25+/m1/s1
• InChIKey: WHZUKBVABARBNJ-ZYJTUZQRSA-N
• XLogP: 6.18
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.05
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?

The IUPAC name of (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (CID 163391985) is (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.

What is the SMILES notation for (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?

The canonical SMILES for (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is CC(C)C1CCC(OC[C@H]2[C@@H](c3ccn[nH]3)CCCN2C(=O)OCc2ccccc2Cl)CC1.

What is the InChIKey of (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?

The InChIKey is WHZUKBVABARBNJ-ZYJTUZQRSA-N. The full InChI is InChI=1S/C26H36ClN3O3/c1-18(2)19-9-11-21(12-10-19)32-17-25-22(24-13-14-28-29-24)7-5-15-30(25)26(31)33-16-20-6-3-4-8-23(20)27/h3-4,6,8,13-14,18-19,21-22,25H,5,7,9-12,15-17H2,1-2H3,(H,28,29)/t19?,21?,22-,25+/m1/s1.

What are the key properties of (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?

(2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate has a molecular weight of 474.05 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163391985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).