tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate

C18H30N2O2S — CID 103782479

IUPACtert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCc1ccsc1C(C)NCCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O2S/c1-13-8-11-23-16(13)14(2)19-9-6-15-7-10-20(12-15)17(21)22-18(3,4)5/h8,11,14-15,19H,6-7,9-10,12H2,1-5H3
InChIKeyLWSVWGTULXFSKD-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.35
Rot. Bonds5

About tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 103782479) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID103782479
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCc1ccsc1C(C)NCCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O2S/c1-13-8-11-23-16(13)14(2)19-9-6-15-7-10-20(12-15)17(21)22-18(3,4)5/h8,11,14-15,19H,6-7,9-10,12H2,1-5H3
InChIKeyLWSVWGTULXFSKD-UHFFFAOYSA-N
XLogP4.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
CID 103782472
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]ethylamino]propanoic acid
CID 107249114
tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 71633620
tert-butyl 3-[2-(2-methylpentan-3-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103782504
tert-butyl 3-[2-(1-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249105
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538101
tert-butyl 3-[2-(1-cyclopropylpropylamino)ethyl]pyrrolidine-1-carboxylate
CID 103782522
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-[2-(pentan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103782880
tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244377
tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate
CID 107249854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate (CID 103782479) is tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate is Cc1ccsc1C(C)NCCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is LWSVWGTULXFSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-13-8-11-23-16(13)14(2)19-9-6-15-7-10-20(12-15)17(21)22-18(3,4)5/h8,11,14-15,19H,6-7,9-10,12H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 338.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103782479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).