tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate

C17H32N2O2S — CID 104871450

IUPACtert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate
SMILESC=CCSCCNC(C)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O2S/c1-6-11-22-12-9-18-14(2)13-15-8-7-10-19(15)16(20)21-17(3,4)5/h6,14-15,18H,1,7-13H2,2-5H3
InChIKeyJLRJEMVHGTVYON-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.67
Rot. Bonds8

About tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate (PubChem CID 104871450) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate
PubChem CID104871450
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Nametert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate
SMILESC=CCSCCNC(C)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O2S/c1-6-11-22-12-9-18-14(2)13-15-8-7-10-19(15)16(20)21-17(3,4)5/h6,14-15,18H,1,7-13H2,2-5H3
InChIKeyJLRJEMVHGTVYON-UHFFFAOYSA-N
XLogP3.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106425616
tert-butyl 2-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[2-(2-ethoxyethylamino)propyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[2-(2-hydroxypropylamino)propyl]pyrrolidine-1-carboxylate
CID 79540136
tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate
CID 103723939
tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103823099
tert-butyl 2-[2-(1-cyclopropylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244471
tert-butyl 2-[2-[2-(cyclopenten-1-yl)ethylamino]propyl]pyrrolidine-1-carboxylate
CID 106169185
tert-butyl 2-[2-[[(E)-pent-3-enyl]amino]propyl]piperidine-1-carboxylate
CID 104861282
tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate
CID 79537473
tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate
CID 103723964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate (CID 104871450) is tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate is C=CCSCCNC(C)CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate?
The InChIKey is JLRJEMVHGTVYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-6-11-22-12-9-18-14(2)13-15-8-7-10-19(15)16(20)21-17(3,4)5/h6,14-15,18H,1,7-13H2,2-5H3.
What are the key properties of tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate has a molecular weight of 328.52 g/mol, XLogP of 3.67, 8 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-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 104871450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).