[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone

C13H15BrN2O3 — CID 125119881

IUPAC[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone
SMILESNC[C@H]1CCCN1C(=O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H15BrN2O3/c14-10-4-8(5-11-12(10)19-7-18-11)13(17)16-3-1-2-9(16)6-15/h4-5,9H,1-3,6-7,15H2/t9-/m1/s1
InChIKeyVXNDBFNYCSIOIL-SECBINFHSA-N
MW327.18 g/mol
LogP1.74
Rot. Bonds2

About [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone

[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone (PubChem CID 125119881) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone
PubChem CID125119881
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone
SMILESNC[C@H]1CCCN1C(=O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H15BrN2O3/c14-10-4-8(5-11-12(10)19-7-18-11)13(17)16-3-1-2-9(16)6-15/h4-5,9H,1-3,6-7,15H2/t9-/m1/s1
InChIKeyVXNDBFNYCSIOIL-SECBINFHSA-N
XLogP1.74
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone
CID 119630913
[(2R)-2-(aminomethyl)piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
CID 124573517
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
CID 119631409
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119630912
(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 95348664
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119468657
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone
CID 119631128
(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 167956101
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 81483336

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone (CID 125119881) is [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone is NC[C@H]1CCCN1C(=O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone?
The InChIKey is VXNDBFNYCSIOIL-SECBINFHSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-4-8(5-11-12(10)19-7-18-11)13(17)16-3-1-2-9(16)6-15/h4-5,9H,1-3,6-7,15H2/t9-/m1/s1.
What are the key properties of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone?
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone has a molecular weight of 327.18 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 125119881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).