tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate

C34H64N4O6 — CID 158462065

About tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate

tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate (PubChem CID 158462065) has the molecular formula C34H64N4O6 and a molecular weight of 624.91 g/mol. Its IUPAC name is tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate
• PubChem CID: 158462065
• Molecular Formula: C34H64N4O6
• Molecular Weight: 624.91 g/mol
• Exact Mass: 624.48
• IUPAC Name: tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(OC2CCNCC2)CC1.CC[C@H](C)N1CCC(OC2CCN(C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C19H36N2O3.C15H28N2O3/c1-6-15(2)20-11-7-16(8-12-20)23-17-9-13-21(14-10-17)18(22)24-19(3,4)5;1-15(2,3)20-14(18)17-10-6-13(7-11-17)19-12-4-8-16-9-5-12/h15-17H,6-14H2,1-5H3;12-13,16H,4-11H2,1-3H3/t15-;/m0./s1
• InChIKey: HFHLXZYMNCXLOY-RSAXXLAASA-N
• XLogP: 5.82
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.91
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate (CID 158462065) is tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CCNCC2)CC1.CC[C@H](C)N1CCC(OC2CCN(C(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate?

The InChIKey is HFHLXZYMNCXLOY-RSAXXLAASA-N. The full InChI is InChI=1S/C19H36N2O3.C15H28N2O3/c1-6-15(2)20-11-7-16(8-12-20)23-17-9-13-21(14-10-17)18(22)24-19(3,4)5;1-15(2,3)20-14(18)17-10-6-13(7-11-17)19-12-4-8-16-9-5-12/h15-17H,6-14H2,1-5H3;12-13,16H,4-11H2,1-3H3/t15-;/m0./s1.

What are the key properties of tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate?

tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate has a molecular weight of 624.91 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate is sourced from PubChem (CID 158462065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).