tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate

C15H23BrN2O3 — CID 107092435

IUPACtert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
SMILESCNC(c1occc1Br)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23BrN2O3/c1-15(2,3)21-14(19)18-7-5-10(9-18)12(17-4)13-11(16)6-8-20-13/h6,8,10,12,17H,5,7,9H2,1-4H3
InChIKeyXQGRPXCIRAVACD-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092435) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID107092435
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Nametert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
SMILESCNC(c1occc1Br)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23BrN2O3/c1-15(2,3)21-14(19)18-7-5-10(9-18)12(17-4)13-11(16)6-8-20-13/h6,8,10,12,17H,5,7,9H2,1-4H3
InChIKeyXQGRPXCIRAVACD-UHFFFAOYSA-N
XLogP3.56
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate
CID 107092436
tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107092433
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl 3-[methylamino-(2-propylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092403
tert-butyl 3-[methylamino(pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
CID 107092259
tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092239
tert-butyl 3-[(3-methoxypyrazin-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092671
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467
tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-[1-amino-2-(furan-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092663
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate (CID 107092435) is tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate is CNC(c1occc1Br)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XQGRPXCIRAVACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-15(2,3)21-14(19)18-7-5-10(9-18)12(17-4)13-11(16)6-8-20-13/h6,8,10,12,17H,5,7,9H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 359.26 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).