(2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine

C24H37BrN2O6 — CID 160684027

IUPAC(2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine
SMILESC[C@@H]1CCCN1.C[C@H]1CCCN1C[C@@H]1C[C@H]1c1ccc(Br)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H20BrN.C5H11N.C4H6O6/c1-11-3-2-8-17(11)10-13-9-15(13)12-4-6-14(16)7-5-12;1-5-3-2-4-6-5;5-1(3(7)8)2(6)4(9)10/h4-7,11,13,15H,2-3,8-10H2,1H3;5-6H,2-4H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,13-,15-;5-;/m01./s1
InChIKeyXWBSLUCBQGENSW-NYZPPSAZSA-N
MW529.47 g/mol
LogP2.67
Rot. Bonds6

About (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine

(2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine (PubChem CID 160684027) has the molecular formula C24H37BrN2O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine
PubChem CID160684027
Molecular FormulaC24H37BrN2O6
Molecular Weight529.47 g/mol
Exact Mass528.18
IUPAC Name(2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine
SMILESC[C@@H]1CCCN1.C[C@H]1CCCN1C[C@@H]1C[C@H]1c1ccc(Br)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H20BrN.C5H11N.C4H6O6/c1-11-3-2-8-17(11)10-13-9-15(13)12-4-6-14(16)7-5-12;1-5-3-2-4-6-5;5-1(3(7)8)2(6)4(9)10/h4-7,11,13,15H,2-3,8-10H2,1H3;5-6H,2-4H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,13-,15-;5-;/m01./s1
InChIKeyXWBSLUCBQGENSW-NYZPPSAZSA-N
XLogP2.67
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine?
The IUPAC name of (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine (CID 160684027) is (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine.
What is the SMILES notation for (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine?
The canonical SMILES for (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine is C[C@@H]1CCCN1.C[C@H]1CCCN1C[C@@H]1C[C@H]1c1ccc(Br)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine?
The InChIKey is XWBSLUCBQGENSW-NYZPPSAZSA-N. The full InChI is InChI=1S/C15H20BrN.C5H11N.C4H6O6/c1-11-3-2-8-17(11)10-13-9-15(13)12-4-6-14(16)7-5-12;1-5-3-2-4-6-5;5-1(3(7)8)2(6)4(9)10/h4-7,11,13,15H,2-3,8-10H2,1H3;5-6H,2-4H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,13-,15-;5-;/m01./s1.
What are the key properties of (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine?
(2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine has a molecular weight of 529.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1R,2R)-2-(4-bromophenyl)cyclopropyl]methyl]-2-methylpyrrolidine;2,3-dihydroxybutanedioic acid;(2R)-2-methylpyrrolidine is sourced from PubChem (CID 160684027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).