tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate

C20H32N2O5S — CID 139989136

IUPACtert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(N(CCO)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H32N2O5S/c1-20(2,3)27-19(24)21-11-9-17(10-12-21)15-16-5-7-18(8-6-16)22(13-14-23)28(4,25)26/h5-8,17,23H,9-15H2,1-4H3
InChIKeyGRDPIKNBCZGYHG-UHFFFAOYSA-N
MW412.55 g/mol
LogP2.63
Rot. Bonds6

About tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate (PubChem CID 139989136) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate
PubChem CID139989136
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Nametert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(N(CCO)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H32N2O5S/c1-20(2,3)27-19(24)21-11-9-17(10-12-21)15-16-5-7-18(8-6-16)22(13-14-23)28(4,25)26/h5-8,17,23H,9-15H2,1-4H3
InChIKeyGRDPIKNBCZGYHG-UHFFFAOYSA-N
XLogP2.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 161236595
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate
CID 142675251
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate (CID 139989136) is tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc(N(CCO)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is GRDPIKNBCZGYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-20(2,3)27-19(24)21-11-9-17(10-12-21)15-16-5-7-18(8-6-16)22(13-14-23)28(4,25)26/h5-8,17,23H,9-15H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 412.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139989136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).