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

C15H28N2O2S — CID 106425616

IUPACtert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
SMILESC=CCSCCNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2S/c1-5-10-20-11-8-16-12-13-7-6-9-17(13)14(18)19-15(2,3)4/h5,13,16H,1,6-12H2,2-4H3
InChIKeyMVZCLCPMBVAGAV-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.89
Rot. Bonds7

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

tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106425616) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106425616
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Nametert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
SMILESC=CCSCCNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2S/c1-5-10-20-11-8-16-12-13-7-6-9-17(13)14(18)19-15(2,3)4/h5,13,16H,1,6-12H2,2-4H3
InChIKeyMVZCLCPMBVAGAV-UHFFFAOYSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.89
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-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate
CID 104871450
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106427113
tert-butyl 2-[(3-ethenoxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636771
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
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 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106639183
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl 2-[[2-(2-methylpropoxy)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106639475
tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106639489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate (CID 106425616) is tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate is C=CCSCCNCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is MVZCLCPMBVAGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-5-10-20-11-8-16-12-13-7-6-9-17(13)14(18)19-15(2,3)4/h5,13,16H,1,6-12H2,2-4H3.
What are the key properties of tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 300.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106425616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).