tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate

C18H30N2O2S — CID 107092530

IUPACtert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCCNC(c1ccc(C)s1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O2S/c1-6-10-19-16(15-8-7-13(2)23-15)14-9-11-20(12-14)17(21)22-18(3,4)5/h7-8,14,16,19H,6,9-12H2,1-5H3
InChIKeyWTRGECLEAWHECG-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.35
Rot. Bonds5

About tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092530) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID107092530
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCCNC(c1ccc(C)s1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O2S/c1-6-10-19-16(15-8-7-13(2)23-15)14-9-11-20(12-14)17(21)22-18(3,4)5/h7-8,14,16,19H,6,9-12H2,1-5H3
InChIKeyWTRGECLEAWHECG-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-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107092433
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467
tert-butyl 3-[4,4-dimethyl-1-(propylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092339
tert-butyl 3-[2-(furan-2-yl)-1-(propylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092658
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl 3-[5-methyl-1-(propylamino)hexyl]pyrrolidine-1-carboxylate
CID 107092654
tert-butyl 3-[ethylamino-(6-methyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092382
tert-butyl 3-[hydrazinyl-(5-methylthiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107093189
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate
CID 107092436
tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092239
tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107138754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate (CID 107092530) is tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate is CCCNC(c1ccc(C)s1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is WTRGECLEAWHECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-6-10-19-16(15-8-7-13(2)23-15)14-9-11-20(12-14)17(21)22-18(3,4)5/h7-8,14,16,19H,6,9-12H2,1-5H3.
What are the key properties of tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]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-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).