tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate

C20H34N4O3S — CID 165393311

IUPACtert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1cc2n(n1)CC1(CCN(C(=O)OC(C)(C)C)CC1)[C@@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C20H34N4O3S/c1-14-12-15-16(22-28(26)19(5,6)7)20(13-24(15)21-14)8-10-23(11-9-20)17(25)27-18(2,3)4/h12,16,22H,8-11,13H2,1-7H3/t16-,28-/m1/s1
InChIKeyXDZLURNMUPHXHK-WVDZOPJMSA-N
MW410.58 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate

tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 165393311) has the molecular formula C20H34N4O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate
PubChem CID165393311
Molecular FormulaC20H34N4O3S
Molecular Weight410.58 g/mol
Exact Mass410.24
IUPAC Nametert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1cc2n(n1)CC1(CCN(C(=O)OC(C)(C)C)CC1)[C@@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C20H34N4O3S/c1-14-12-15-16(22-28(26)19(5,6)7)20(13-24(15)21-14)8-10-23(11-9-20)17(25)27-18(2,3)4/h12,16,22H,8-11,13H2,1-7H3/t16-,28-/m1/s1
InChIKeyXDZLURNMUPHXHK-WVDZOPJMSA-N
XLogP3.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146482780
tert-butyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-3-fluorospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 156636971
tert-butyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 167594368
tert-butyl 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756
tert-butyl (1S)-4-bromo-1-[[(R)-tert-butylsulfinyl]amino]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 178184121
tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146157677
tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146669891
tert-butyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155164146
tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 142433818
tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-6-morpholin-4-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156636928
CID 167585761
CID 167585761
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155591715

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate (CID 165393311) is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate is Cc1cc2n(n1)CC1(CCN(C(=O)OC(C)(C)C)CC1)[C@@H]2N[S@](=O)C(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is XDZLURNMUPHXHK-WVDZOPJMSA-N. The full InChI is InChI=1S/C20H34N4O3S/c1-14-12-15-16(22-28(26)19(5,6)7)20(13-24(15)21-14)8-10-23(11-9-20)17(25)27-18(2,3)4/h12,16,22H,8-11,13H2,1-7H3/t16-,28-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 410.58 g/mol, XLogP of 3.32, 2 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-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 165393311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).