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

C16H25BrN2O3 — CID 107092436

IUPACtert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCNC(c1occc1Br)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25BrN2O3/c1-5-18-13(14-12(17)7-9-21-14)11-6-8-19(10-11)15(20)22-16(2,3)4/h7,9,11,13,18H,5-6,8,10H2,1-4H3
InChIKeyQYVBCLGSQSBTFE-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.95
Rot. Bonds4

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

tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092436) has the molecular formula C16H25BrN2O3 and a molecular weight of 373.29 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID107092436
Molecular FormulaC16H25BrN2O3
Molecular Weight373.29 g/mol
Exact Mass372.10
IUPAC Nametert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCNC(c1occc1Br)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25BrN2O3/c1-5-18-13(14-12(17)7-9-21-14)11-6-8-19(10-11)15(20)22-16(2,3)4/h7,9,11,13,18H,5-6,8,10H2,1-4H3
InChIKeyQYVBCLGSQSBTFE-UHFFFAOYSA-N
XLogP3.95
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.95
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-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092435
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467
tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092337
tert-butyl 3-[ethylamino-(6-methyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092382
tert-butyl 3-[1-(ethylamino)-3-methylbut-2-enyl]pyrrolidine-1-carboxylate
CID 107092544
tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092697
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 (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[1-amino-2-(furan-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092663
tert-butyl 3-[2-(furan-2-yl)-1-(propylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092658

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate (CID 107092436) is tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate is CCNC(c1occc1Br)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QYVBCLGSQSBTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O3/c1-5-18-13(14-12(17)7-9-21-14)11-6-8-19(10-11)15(20)22-16(2,3)4/h7,9,11,13,18H,5-6,8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 373.29 g/mol, XLogP of 3.95, 4 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)-(ethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).