tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate

C18H28N2O2S — CID 106638013

IUPACtert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCSc1ccccc1
InChIInChI=1S/C18H28N2O2S/c1-18(2,3)22-17(21)20-12-7-8-15(20)14-19-11-13-23-16-9-5-4-6-10-16/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3
InChIKeyKFMZETGUJDQVMK-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106638013) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106638013
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Nametert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCSc1ccccc1
InChIInChI=1S/C18H28N2O2S/c1-18(2,3)22-17(21)20-12-7-8-15(20)14-19-11-13-23-16-9-5-4-6-10-16/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3
InChIKeyKFMZETGUJDQVMK-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.77
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 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106427113
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106639183
tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106425616
tert-butyl 2-[[(2-methyl-3-phenylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylate
CID 68682190
tert-butyl 2-[[2-(2-methylpropoxy)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106639475
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate
CID 106636223
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392
tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene
CID 142804679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate (CID 106638013) is tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCCSc1ccccc1.
What is the InChIKey of tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is KFMZETGUJDQVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-18(2,3)22-17(21)20-12-7-8-15(20)14-19-11-13-23-16-9-5-4-6-10-16/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 336.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106638013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).