tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate

C17H34N2O2S — CID 103823099

IUPACtert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCSC(C)(C)CNC(C)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O2S/c1-13(18-12-17(5,6)22-7)11-14-9-8-10-19(14)15(20)21-16(2,3)4/h13-14,18H,8-12H2,1-7H3
InChIKeyNGUNIHDDMFKYKV-UHFFFAOYSA-N
MW330.54 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate (PubChem CID 103823099) has the molecular formula C17H34N2O2S and a molecular weight of 330.54 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate
PubChem CID103823099
Molecular FormulaC17H34N2O2S
Molecular Weight330.54 g/mol
Exact Mass330.23
IUPAC Nametert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCSC(C)(C)CNC(C)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O2S/c1-13(18-12-17(5,6)22-7)11-14-9-8-10-19(14)15(20)21-16(2,3)4/h13-14,18H,8-12H2,1-7H3
InChIKeyNGUNIHDDMFKYKV-UHFFFAOYSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-[[2-(dimethylamino)-2-methylpropyl]amino]propyl]pyrrolidine-1-carboxylate
CID 103723580
tert-butyl 2-[2-(2,2,2-trifluoroethylamino)propyl]piperidine-1-carboxylate
CID 103723920
tert-butyl 2-[2-(2-hydroxypropylamino)propyl]pyrrolidine-1-carboxylate
CID 79540136
tert-butyl 2-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-[(1-cyclopropylcyclopropyl)methylamino]propyl]pyrrolidine-1-carboxylate
CID 104864578
tert-butyl 2-[2-(2-ethoxypropylamino)propyl]pyrrolidine-1-carboxylate
CID 103823087
tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723630
tert-butyl 2-[2-(2-ethoxyethylamino)propyl]pyrrolidine-1-carboxylate
CID 79537441
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-[(1-hydroxycyclohexyl)methylamino]propyl]pyrrolidine-1-carboxylate
CID 113248612
tert-butyl 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
CID 103723941
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate (CID 103823099) is tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate is CSC(C)(C)CNC(C)CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is NGUNIHDDMFKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2S/c1-13(18-12-17(5,6)22-7)11-14-9-8-10-19(14)15(20)21-16(2,3)4/h13-14,18H,8-12H2,1-7H3.
What are the key properties of tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 330.54 g/mol, XLogP of 3.90, 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-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103823099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).