tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide

C34H66N4O7S2 — CID 167646628

IUPACtert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCC=NS(=O)C(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@H](CCC=O)C1.CC(C)(C)S(N)=O
InChIInChI=1S/C17H32N2O3S.C13H23NO3.C4H11NOS/c1-16(2,3)22-15(20)19-12-8-10-14(13-19)9-7-11-18-23(21)17(4,5)6;1-13(2,3)17-12(16)14-8-4-6-11(10-14)7-5-9-15;1-4(2,3)7(5)6/h11,14H,7-10,12-13H2,1-6H3;9,11H,4-8,10H2,1-3H3;5H2,1-3H3/t14-,23?;11-;/m01./s1
InChIKeyPYUZNUZEDSBLSH-RRMLFNSVSA-N
MW707.06 g/mol
LogP6.97
Rot. Bonds7

About tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide

tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide (PubChem CID 167646628) has the molecular formula C34H66N4O7S2 and a molecular weight of 707.06 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide
PubChem CID167646628
Molecular FormulaC34H66N4O7S2
Molecular Weight707.06 g/mol
Exact Mass706.44
IUPAC Nametert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCC=NS(=O)C(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@H](CCC=O)C1.CC(C)(C)S(N)=O
InChIInChI=1S/C17H32N2O3S.C13H23NO3.C4H11NOS/c1-16(2,3)22-15(20)19-12-8-10-14(13-19)9-7-11-18-23(21)17(4,5)6;1-13(2,3)17-12(16)14-8-4-6-11(10-14)7-5-9-15;1-4(2,3)7(5)6/h11,14H,7-10,12-13H2,1-6H3;9,11H,4-8,10H2,1-3H3;5H2,1-3H3/t14-,23?;11-;/m01./s1
InChIKeyPYUZNUZEDSBLSH-RRMLFNSVSA-N
XLogP6.97
TPSA148.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
CID 167641654
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(3-amino-2-oxopropyl)piperidine-1-carboxylate
CID 82380599
tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
CID 165452616

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide?
The IUPAC name of tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide (CID 167646628) is tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide.
What is the SMILES notation for tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide?
The canonical SMILES for tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide is CC(C)(C)OC(=O)N1CCC[C@H](CCC=NS(=O)C(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@H](CCC=O)C1.CC(C)(C)S(N)=O.
What is the InChIKey of tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide?
The InChIKey is PYUZNUZEDSBLSH-RRMLFNSVSA-N. The full InChI is InChI=1S/C17H32N2O3S.C13H23NO3.C4H11NOS/c1-16(2,3)22-15(20)19-12-8-10-14(13-19)9-7-11-18-23(21)17(4,5)6;1-13(2,3)17-12(16)14-8-4-6-11(10-14)7-5-9-15;1-4(2,3)7(5)6/h11,14H,7-10,12-13H2,1-6H3;9,11H,4-8,10H2,1-3H3;5H2,1-3H3/t14-,23?;11-;/m01./s1.
What are the key properties of tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide?
tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide has a molecular weight of 707.06 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-tert-butylsulfinyliminopropyl)piperidine-1-carboxylate;tert-butyl (3R)-3-(3-oxopropyl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167646628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).