tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate

C16H32N2O2S — CID 107249127

IUPACtert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCSCCCCNCCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O2S/c1-16(2,3)20-15(19)18-11-8-14(13-18)7-10-17-9-5-6-12-21-4/h14,17H,5-13H2,1-4H3
InChIKeyRVJGERSMSFDCKW-UHFFFAOYSA-N
MW316.51 g/mol
LogP3.37
Rot. Bonds8

About tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107249127) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107249127
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC Nametert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCSCCCCNCCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O2S/c1-16(2,3)20-15(19)18-11-8-14(13-18)7-10-17-9-5-6-12-21-4/h14,17H,5-13H2,1-4H3
InChIKeyRVJGERSMSFDCKW-UHFFFAOYSA-N
XLogP3.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.37
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-[(4-methylsulfanylbutylamino)methyl]piperidine-1-carboxylate
CID 115639323
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate
CID 107252389
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
tert-butyl 3-(4-methylsulfanylbutylamino)azepane-1-carboxylate
CID 107249431
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate
CID 114452021
tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
CID 102672980
tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 103748312
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]ethylamino]propanoic acid
CID 107249114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate (CID 107249127) is tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate is CSCCCCNCCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is RVJGERSMSFDCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-16(2,3)20-15(19)18-11-8-14(13-18)7-10-17-9-5-6-12-21-4/h14,17H,5-13H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 316.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107249127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).