tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate

C13H19BrN2O3 — CID 121199439

IUPACtert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CNCC1c1ccc(Br)o1
InChIInChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(17)16-9-7-15-6-8(9)10-4-5-11(14)18-10/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyWSUNADJKILEVCE-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 121199439) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID121199439
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Nametert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CNCC1c1ccc(Br)o1
InChIInChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(17)16-9-7-15-6-8(9)10-4-5-11(14)18-10/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyWSUNADJKILEVCE-UHFFFAOYSA-N
XLogP2.62
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R,4R)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]carbamate
CID 129493172
tert-butyl N-[(3S,4R)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
CID 57366582
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 95240515
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
tert-butyl N-(4-tert-butylpyrrolidin-3-yl)carbamate
CID 121207555
tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 66691976
(3R,4R)-4-(5-bromofuran-2-yl)pyrrolidine-3-carboxylic acid
CID 129494056
tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate
CID 22871836
tert-butyl N-[(3R,4S)-4-ethylpyrrolidin-3-yl]carbamate
CID 22880752
tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 155905095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate (CID 121199439) is tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CNCC1c1ccc(Br)o1.
What is the InChIKey of tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is WSUNADJKILEVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(17)16-9-7-15-6-8(9)10-4-5-11(14)18-10/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 331.21 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 121199439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).