tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate

C17H34N2O3S — CID 104866010

IUPACtert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate
SMILESCSCCCCNC(C)CC1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3S/c1-14(18-8-6-7-11-23-5)12-15-13-21-10-9-19(15)16(20)22-17(2,3)4/h14-15,18H,6-13H2,1-5H3
InChIKeySUTJYXITSBXKAA-UHFFFAOYSA-N
MW346.54 g/mol
LogP3.13
Rot. Bonds8

About tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate

tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate (PubChem CID 104866010) has the molecular formula C17H34N2O3S and a molecular weight of 346.54 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate
PubChem CID104866010
Molecular FormulaC17H34N2O3S
Molecular Weight346.54 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate
SMILESCSCCCCNC(C)CC1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3S/c1-14(18-8-6-7-11-23-5)12-15-13-21-10-9-19(15)16(20)22-17(2,3)4/h14-15,18H,6-13H2,1-5H3
InChIKeySUTJYXITSBXKAA-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate
CID 104855230
tert-butyl 3-[2-(3-ethenoxypropylamino)propyl]morpholine-4-carboxylate
CID 104855238
tert-butyl 3-[2-(2-carbamoyloxyethylamino)propyl]morpholine-4-carboxylate
CID 104855381
tert-butyl 3-[2-[(2-hydroxy-2-methylpropyl)amino]propyl]morpholine-4-carboxylate
CID 104855310
tert-butyl 3-[2-[(3-hydroxy-2-methylpropyl)amino]propyl]morpholine-4-carboxylate
CID 104855309
tert-butyl 3-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]morpholine-4-carboxylate
CID 104855368
tert-butyl 3-[2-[(1-methylcyclopropyl)methylamino]propyl]morpholine-4-carboxylate
CID 104871875
tert-butyl 3-[2-[(3-methyloxetan-3-yl)methylamino]propyl]morpholine-4-carboxylate
CID 104855325
tert-butyl 3-[2-[(4-hydroxy-2,2-dimethylbutyl)amino]propyl]morpholine-4-carboxylate
CID 113479100
2-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propan-2-ylamino]propanoic acid
CID 104855281
tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate
CID 113477378
tert-butyl 3-[2-(hexan-3-ylamino)propyl]morpholine-4-carboxylate
CID 104855288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate (CID 104866010) is tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate is CSCCCCNC(C)CC1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate?
The InChIKey is SUTJYXITSBXKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3S/c1-14(18-8-6-7-11-23-5)12-15-13-21-10-9-19(15)16(20)22-17(2,3)4/h14-15,18H,6-13H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate?
tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate has a molecular weight of 346.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate is sourced from PubChem (CID 104866010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).