tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate

C19H27N3O4S — CID 97166989

IUPACtert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(23)21(4)17-6-5-11-22(13-17)27(24,25)14-16-9-7-15(12-20)8-10-16/h7-10,17H,5-6,11,13-14H2,1-4H3/t17-/m1/s1
InChIKeyCUFHNRRMQYYOBS-QGZVFWFLSA-N
MW393.51 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 97166989) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
PubChem CID97166989
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(23)21(4)17-6-5-11-22(13-17)27(24,25)14-16-9-7-15(12-20)8-10-16/h7-10,17H,5-6,11,13-14H2,1-4H3/t17-/m1/s1
InChIKeyCUFHNRRMQYYOBS-QGZVFWFLSA-N
XLogP2.72
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
CID 97168220
tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate
CID 70117212
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
tert-butyl N-methyl-N-(1-methylsulfonylpiperidin-3-yl)carbamate
CID 154068887
tert-butyl N-methyl-N-(1-thiophen-2-ylsulfonylpiperidin-3-yl)carbamate
CID 71647043
4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 102957811
tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate
CID 75419194
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115965238
tert-butyl N-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71634480
tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 97176433
4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 114500111
tert-butyl N-methyl-N-[(3R)-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 129460391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate (CID 97166989) is tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is CUFHNRRMQYYOBS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,3)26-18(23)21(4)17-6-5-11-22(13-17)27(24,25)14-16-9-7-15(12-20)8-10-16/h7-10,17H,5-6,11,13-14H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 393.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 97166989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).