tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate

C32H39N3O4S — CID 164557616

IUPACtert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)c2ccc(OC3CN(C(c4ccccc4)c4ccccc4)C3)cc2)CC1
InChIInChI=1S/C32H39N3O4S/c1-32(2,3)39-31(36)33-26-18-20-35(21-19-26)40(37)29-16-14-27(15-17-29)38-28-22-34(23-28)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,26,28,30H,18-23H2,1-3H3,(H,33,36)
InChIKeyMGGWYCYALNTJKD-UHFFFAOYSA-N
MW561.75 g/mol
LogP5.55
Rot. Bonds8

About tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate

tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate (PubChem CID 164557616) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate
PubChem CID164557616
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Nametert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)c2ccc(OC3CN(C(c4ccccc4)c4ccccc4)C3)cc2)CC1
InChIInChI=1S/C32H39N3O4S/c1-32(2,3)39-31(36)33-26-18-20-35(21-19-26)40(37)29-16-14-27(15-17-29)38-28-22-34(23-28)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,26,28,30H,18-23H2,1-3H3,(H,33,36)
InChIKeyMGGWYCYALNTJKD-UHFFFAOYSA-N
XLogP5.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate
CID 164556939
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-sulfinic acid
CID 19706124
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium
CID 123731050
tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
CID 91581752
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate (CID 164557616) is tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)c2ccc(OC3CN(C(c4ccccc4)c4ccccc4)C3)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate?
The InChIKey is MGGWYCYALNTJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-32(2,3)39-31(36)33-26-18-20-35(21-19-26)40(37)29-16-14-27(15-17-29)38-28-22-34(23-28)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,26,28,30H,18-23H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate has a molecular weight of 561.75 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(1-benzhydrylazetidin-3-yl)oxyphenyl]sulfinylpiperidin-4-yl]carbamate is sourced from PubChem (CID 164557616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).