[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride

C16H18BrClN2O3 — CID 119411658

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2ccc(COc3ccc(Br)cc3)o2)C1
InChIInChI=1S/C16H17BrN2O3.ClH/c17-11-1-3-13(4-2-11)21-10-14-5-6-15(22-14)16(20)19-8-7-12(18)9-19;/h1-6,12H,7-10,18H2;1H/t12-;/m1./s1
InChIKeyLCJUZGWCQFRZCW-UTONKHPSSA-N
MW401.69 g/mol
LogP3.22
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride (PubChem CID 119411658) has the molecular formula C16H18BrClN2O3 and a molecular weight of 401.69 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
PubChem CID119411658
Molecular FormulaC16H18BrClN2O3
Molecular Weight401.69 g/mol
Exact Mass400.02
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2ccc(COc3ccc(Br)cc3)o2)C1
InChIInChI=1S/C16H17BrN2O3.ClH/c17-11-1-3-13(4-2-11)21-10-14-5-6-15(22-14)16(20)19-8-7-12(18)9-19;/h1-6,12H,7-10,18H2;1H/t12-;/m1./s1
InChIKeyLCJUZGWCQFRZCW-UTONKHPSSA-N
XLogP3.22
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.69
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119379806
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
[(3S)-3-aminopiperidin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 124628175
(3-aminopiperidin-1-yl)-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone;hydrochloride
CID 119377660
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 120805733
(3-aminopyrrolidin-1-yl)-(5-ethylfuran-2-yl)methanone
CID 79094746
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119416732
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356795
1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55957222
1-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]piperidine-4-carboxamide
CID 51159283
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride (CID 119411658) is [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)c2ccc(COc3ccc(Br)cc3)o2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The InChIKey is LCJUZGWCQFRZCW-UTONKHPSSA-N. The full InChI is InChI=1S/C16H17BrN2O3.ClH/c17-11-1-3-13(4-2-11)21-10-14-5-6-15(22-14)16(20)19-8-7-12(18)9-19;/h1-6,12H,7-10,18H2;1H/t12-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride has a molecular weight of 401.69 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119411658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).