tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate

C17H23N3O4S — CID 170855227

IUPACtert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)24-16(21)19-14-7-5-9-20(12-14)25(22,23)15-8-4-6-13(10-15)11-18/h4,6,8,10,14H,5,7,9,12H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyBKINGOITSQMQEQ-CQSZACIVSA-N
MW365.46 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate (PubChem CID 170855227) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
PubChem CID170855227
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nametert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)24-16(21)19-14-7-5-9-20(12-14)25(22,23)15-8-4-6-13(10-15)11-18/h4,6,8,10,14H,5,7,9,12H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyBKINGOITSQMQEQ-CQSZACIVSA-N
XLogP2.24
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate (CID 170855227) is tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate?
The InChIKey is BKINGOITSQMQEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-17(2,3)24-16(21)19-14-7-5-9-20(12-14)25(22,23)15-8-4-6-13(10-15)11-18/h4,6,8,10,14H,5,7,9,12H2,1-3H3,(H,19,21)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate has a molecular weight of 365.46 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate is sourced from PubChem (CID 170855227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).