[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate

C20H40N2O6S — CID 70799860

IUPAC[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate
SMILESC[C@H](O[C@H](COC(=O)OC1CCNCC1)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C20H40N2O6S/c1-15(19(2,3)4)27-17(13-22(20(5,6)7)29(8,24)25)14-26-18(23)28-16-9-11-21-12-10-16/h15-17,21H,9-14H2,1-8H3/t15-,17-/m0/s1
InChIKeySFRBQFSJKYFTEX-RDJZCZTQSA-N
MW436.62 g/mol
LogP2.77
Rot. Bonds8

About [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate (PubChem CID 70799860) has the molecular formula C20H40N2O6S and a molecular weight of 436.62 g/mol. Its IUPAC name is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate.

Molecular Properties

Compound Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate
PubChem CID70799860
Molecular FormulaC20H40N2O6S
Molecular Weight436.62 g/mol
Exact Mass436.26
IUPAC Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate
SMILESC[C@H](O[C@H](COC(=O)OC1CCNCC1)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C20H40N2O6S/c1-15(19(2,3)4)27-17(13-22(20(5,6)7)29(8,24)25)14-26-18(23)28-16-9-11-21-12-10-16/h15-17,21H,9-14H2,1-8H3/t15-,17-/m0/s1
InChIKeySFRBQFSJKYFTEX-RDJZCZTQSA-N
XLogP2.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride
CID 162309402
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-pyrrolidine-2-carboxylate
CID 70799461
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate
CID 88980625
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(methylamino)acetate
CID 88980896
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
N-tert-butyl-N-[(2S)-2-(3,3-dimethylbutan-2-yloxy)-3-[(3R)-oxolan-3-yl]oxypropyl]methanesulfonamide
CID 70800089
[(2S)-2-[(2S)-butan-2-yl]oxy-3-(methanesulfonamido)propyl] piperidin-4-yl carbonate
CID 70811775
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2-methoxyethoxy)propyl]methanesulfonamide
CID 88980982
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
CID 88980591
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2H-tetrazol-5-yl)propyl]methanesulfonamide
CID 70938629
(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol
CID 157332725

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate?
The IUPAC name of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate (CID 70799860) is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate.
What is the SMILES notation for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate?
The canonical SMILES for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate is C[C@H](O[C@H](COC(=O)OC1CCNCC1)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate?
The InChIKey is SFRBQFSJKYFTEX-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H40N2O6S/c1-15(19(2,3)4)27-17(13-22(20(5,6)7)29(8,24)25)14-26-18(23)28-16-9-11-21-12-10-16/h15-17,21H,9-14H2,1-8H3/t15-,17-/m0/s1.
What are the key properties of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate?
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate has a molecular weight of 436.62 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate is sourced from PubChem (CID 70799860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).