[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C16H21BrN2O — CID 124596017

IUPAC[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O/c1-18-10-13-3-2-8-19(13)16(20)15-9-14(15)11-4-6-12(17)7-5-11/h4-7,13-15,18H,2-3,8-10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyLLYRKOBWKRPGFX-RRFJBIMHSA-N
MW337.26 g/mol
LogP2.76
Rot. Bonds4

About [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124596017) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124596017
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O/c1-18-10-13-3-2-8-19(13)16(20)15-9-14(15)11-4-6-12(17)7-5-11/h4-7,13-15,18H,2-3,8-10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyLLYRKOBWKRPGFX-RRFJBIMHSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(2R)-1-[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125151988
[2-(2,4-dichlorophenyl)cyclopropyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119648874
2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651721
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
[2-(aminomethyl)pyrrolidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81482768
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
(2-ethylpiperidin-1-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 134055510
[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 66796086
[(2R)-2-ethylpiperidin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 124714524
2-bicyclo[2.2.1]heptanyl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484137
(5-bromo-2-pyridinyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249413

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124596017) is [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LLYRKOBWKRPGFX-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-18-10-13-3-2-8-19(13)16(20)15-9-14(15)11-4-6-12(17)7-5-11/h4-7,13-15,18H,2-3,8-10H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 337.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124596017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).