tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate

C22H36N4O3S — CID 155591715

About tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155591715) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 155591715
• Molecular Formula: C22H36N4O3S
• Molecular Weight: 436.62 g/mol
• Exact Mass: 436.25
• IUPAC Name: tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1cccnc1)C[C@H]2N[S@](=O)C(C)(C)C
• InChI: InChI=1S/C22H36N4O3S/c1-20(2,3)29-19(27)25-12-9-22(10-13-25)16-26(17-8-7-11-23-14-17)15-18(22)24-30(28)21(4,5)6/h7-8,11,14,18,24H,9-10,12-13,15-16H2,1-6H3/t18-,30-/m1/s1
• InChIKey: KEPYJIIOOWMSJP-VPTFNQTCSA-N
• XLogP: 3.34
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 155591715) is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1cccnc1)C[C@H]2N[S@](=O)C(C)(C)C.

What is the InChIKey of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is KEPYJIIOOWMSJP-VPTFNQTCSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-20(2,3)29-19(27)25-12-9-22(10-13-25)16-26(17-8-7-11-23-14-17)15-18(22)24-30(28)21(4,5)6/h7-8,11,14,18,24H,9-10,12-13,15-16H2,1-6H3/t18-,30-/m1/s1.

What are the key properties of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate?

tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 436.62 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155591715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).