tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate

C16H32N2O3S — CID 103778442

IUPACtert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate
SMILESCC(CCNCC1CCN(C(=O)OC(C)(C)C)CC1)S(C)=O
InChIInChI=1S/C16H32N2O3S/c1-13(22(5)20)6-9-17-12-14-7-10-18(11-8-14)15(19)21-16(2,3)4/h13-14,17H,6-12H2,1-5H3
InChIKeyBFZJNZWOMFXSPV-UHFFFAOYSA-N
MW332.51 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate (PubChem CID 103778442) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate
PubChem CID103778442
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate
SMILESCC(CCNCC1CCN(C(=O)OC(C)(C)C)CC1)S(C)=O
InChIInChI=1S/C16H32N2O3S/c1-13(22(5)20)6-9-17-12-14-7-10-18(11-8-14)15(19)21-16(2,3)4/h13-14,17H,6-12H2,1-5H3
InChIKeyBFZJNZWOMFXSPV-UHFFFAOYSA-N
XLogP2.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate
CID 103778446
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
CID 71813990
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 4-(4-methylpentylamino)piperidine-1-carboxylate
CID 61044256
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]piperidine-1-carboxylate
CID 103730102
tert-butyl 3-[[(3-methoxy-3-methylbutyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate (CID 103778442) is tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate is CC(CCNCC1CCN(C(=O)OC(C)(C)C)CC1)S(C)=O.
What is the InChIKey of tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate?
The InChIKey is BFZJNZWOMFXSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-13(22(5)20)6-9-17-12-14-7-10-18(11-8-14)15(19)21-16(2,3)4/h13-14,17H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate has a molecular weight of 332.51 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103778442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).