[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone

C17H20BrN3O — CID 125146843

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone
SMILESCn1c(C(=O)N2CC[C@@H](CN)C2)ccc1-c1cccc(Br)c1
InChIInChI=1S/C17H20BrN3O/c1-20-15(13-3-2-4-14(18)9-13)5-6-16(20)17(22)21-8-7-12(10-19)11-21/h2-6,9,12H,7-8,10-11,19H2,1H3/t12-/m0/s1
InChIKeyQIAOIUOEZXAGFY-LBPRGKRZSA-N
MW362.27 g/mol
LogP2.88
Rot. Bonds3

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone (PubChem CID 125146843) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone
PubChem CID125146843
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone
SMILESCn1c(C(=O)N2CC[C@@H](CN)C2)ccc1-c1cccc(Br)c1
InChIInChI=1S/C17H20BrN3O/c1-20-15(13-3-2-4-14(18)9-13)5-6-16(20)17(22)21-8-7-12(10-19)11-21/h2-6,9,12H,7-8,10-11,19H2,1H3/t12-/m0/s1
InChIKeyQIAOIUOEZXAGFY-LBPRGKRZSA-N
XLogP2.88
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone with MolForge

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 62063026
[3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 119485226
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 124778448
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 124569711
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119487002
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride
CID 119485646
5-(3-bromophenyl)-1-cyclopropylpyrrole-2-carboxylic acid
CID 43671824
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone
CID 124684688
(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
CID 124611408
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 124611500

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone (CID 125146843) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone is Cn1c(C(=O)N2CC[C@@H](CN)C2)ccc1-c1cccc(Br)c1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone?
The InChIKey is QIAOIUOEZXAGFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-20-15(13-3-2-4-14(18)9-13)5-6-16(20)17(22)21-8-7-12(10-19)11-21/h2-6,9,12H,7-8,10-11,19H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone has a molecular weight of 362.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone is sourced from PubChem (CID 125146843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).