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

C17H27BrN2O3 — CID 107092433

IUPACtert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCCNC(c1occc1Br)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27BrN2O3/c1-5-8-19-14(15-13(18)7-10-22-15)12-6-9-20(11-12)16(21)23-17(2,3)4/h7,10,12,14,19H,5-6,8-9,11H2,1-4H3
InChIKeyZEIBDNLDVXNICS-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.34
Rot. Bonds5

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

tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092433) has the molecular formula C17H27BrN2O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID107092433
Molecular FormulaC17H27BrN2O3
Molecular Weight387.32 g/mol
Exact Mass386.12
IUPAC Nametert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCCNC(c1occc1Br)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27BrN2O3/c1-5-8-19-14(15-13(18)7-10-22-15)12-6-9-20(11-12)16(21)23-17(2,3)4/h7,10,12,14,19H,5-6,8-9,11H2,1-4H3
InChIKeyZEIBDNLDVXNICS-UHFFFAOYSA-N
XLogP4.34
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.34
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)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092435
tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107092530
tert-butyl 3-[2-(furan-2-yl)-1-(propylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092658
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-[methylamino-(2-propylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092403
tert-butyl 3-[1-(ethylamino)-3-methylbut-2-enyl]pyrrolidine-1-carboxylate
CID 107092544
tert-butyl 3-[5-methyl-1-(propylamino)hexyl]pyrrolidine-1-carboxylate
CID 107092654
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107138754
tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate (CID 107092433) is tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate is CCCNC(c1occc1Br)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZEIBDNLDVXNICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O3/c1-5-8-19-14(15-13(18)7-10-22-15)12-6-9-20(11-12)16(21)23-17(2,3)4/h7,10,12,14,19H,5-6,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 387.32 g/mol, XLogP of 4.34, 5 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)-(propylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).