tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate

C19H29N3O4S — CID 164556939

IUPACtert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)c2ccc(OC3CNC3)cc2)CC1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)26-18(23)21-14-8-10-22(11-9-14)27(24)17-6-4-15(5-7-17)25-16-12-20-13-16/h4-7,14,16,20H,8-13H2,1-3H3,(H,21,23)
InChIKeyQKYDOIPSMAPZEW-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate

tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate (PubChem CID 164556939) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate
PubChem CID164556939
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nametert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)c2ccc(OC3CNC3)cc2)CC1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)26-18(23)21-14-8-10-22(11-9-14)27(24)17-6-4-15(5-7-17)25-16-12-20-13-16/h4-7,14,16,20H,8-13H2,1-3H3,(H,21,23)
InChIKeyQKYDOIPSMAPZEW-UHFFFAOYSA-N
XLogP2.05
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate
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tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
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tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid
CID 174605400
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 87133691
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
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tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
CID 124709566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate (CID 164556939) is tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)c2ccc(OC3CNC3)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate?
The InChIKey is QKYDOIPSMAPZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-19(2,3)26-18(23)21-14-8-10-22(11-9-14)27(24)17-6-4-15(5-7-17)25-16-12-20-13-16/h4-7,14,16,20H,8-13H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate has a molecular weight of 395.53 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate is sourced from PubChem (CID 164556939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).