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

C21H43ClN2O6S — CID 162309402

IUPAC[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride
SMILESC[C@H](O[C@H](COC(=O)OCC1CCNCC1)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.Cl
InChIInChI=1S/C21H42N2O6S.ClH/c1-16(20(2,3)4)29-18(13-23(21(5,6)7)30(8,25)26)15-28-19(24)27-14-17-9-11-22-12-10-17;/h16-18,22H,9-15H2,1-8H3;1H/t16-,18-;/m0./s1
InChIKeyNCBWPNBOYCWPQT-AKXYIILFSA-N
MW487.10 g/mol
LogP3.44
Rot. Bonds9

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

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride (PubChem CID 162309402) has the molecular formula C21H43ClN2O6S and a molecular weight of 487.10 g/mol. Its IUPAC name is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride.

Molecular Properties

Compound Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride
PubChem CID162309402
Molecular FormulaC21H43ClN2O6S
Molecular Weight487.10 g/mol
Exact Mass486.25
IUPAC Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride
SMILESC[C@H](O[C@H](COC(=O)OCC1CCNCC1)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.Cl
InChIInChI=1S/C21H42N2O6S.ClH/c1-16(20(2,3)4)29-18(13-23(21(5,6)7)30(8,25)26)15-28-19(24)27-14-17-9-11-22-12-10-17;/h16-18,22H,9-15H2,1-8H3;1H/t16-,18-;/m0./s1
InChIKeyNCBWPNBOYCWPQT-AKXYIILFSA-N
XLogP3.44
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.10
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride with MolForge

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Related Compounds

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate
CID 70799860
[(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] 2-(methylamino)acetate
CID 88980896
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
CID 88980989
2-methylpropyl piperidin-4-ylmethyl carbonate
CID 79338526
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2-methoxyethoxy)propyl]methanesulfonamide
CID 88980982
N-tert-butyl-N-[(2S)-2-(3,3-dimethylbutan-2-yloxy)-3-[(3R)-oxolan-3-yl]oxypropyl]methanesulfonamide
CID 70800089
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
[(2S)-2-[(2S)-butan-2-yl]oxy-3-(methanesulfonamido)propyl] piperidin-4-yl carbonate
CID 70811775
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098

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-ylmethyl carbonate;hydrochloride?
The IUPAC name of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride (CID 162309402) is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride.
What is the SMILES notation for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride?
The canonical SMILES for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride is C[C@H](O[C@H](COC(=O)OCC1CCNCC1)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.Cl.
What is the InChIKey of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride?
The InChIKey is NCBWPNBOYCWPQT-AKXYIILFSA-N. The full InChI is InChI=1S/C21H42N2O6S.ClH/c1-16(20(2,3)4)29-18(13-23(21(5,6)7)30(8,25)26)15-28-19(24)27-14-17-9-11-22-12-10-17;/h16-18,22H,9-15H2,1-8H3;1H/t16-,18-;/m0./s1.
What are the key properties of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride?
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride has a molecular weight of 487.10 g/mol, XLogP of 3.44, 9 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-ylmethyl carbonate;hydrochloride is sourced from PubChem (CID 162309402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).