(3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one

C12H18BrN3O2 — CID 67682494

IUPAC(3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCO[C@H](C)CC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1
InChIInChI=1S/C12H18BrN3O2/c1-8(18-2)6-11(17)16-5-3-4-9(16)12-14-7-10(13)15-12/h7-9H,3-6H2,1-2H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyIBCCPDKOBIKTEK-BDAKNGLRSA-N
MW316.20 g/mol
LogP2.26
Rot. Bonds4

About (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one

(3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one (PubChem CID 67682494) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one
PubChem CID67682494
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name(3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCO[C@H](C)CC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1
InChIInChI=1S/C12H18BrN3O2/c1-8(18-2)6-11(17)16-5-3-4-9(16)12-14-7-10(13)15-12/h7-9H,3-6H2,1-2H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyIBCCPDKOBIKTEK-BDAKNGLRSA-N
XLogP2.26
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate
CID 163523315
5-bromo-2-cyclopentyl-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 162237193
methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate
CID 118084059
methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130410394
methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 77194666
1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 174731623
4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 73439663
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 88931968
[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 69074560
[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid
CID 90122158
[(1R)-2-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 134281272
methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 134422252

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one (CID 67682494) is (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one is CO[C@H](C)CC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1.
What is the InChIKey of (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one?
The InChIKey is IBCCPDKOBIKTEK-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8(18-2)6-11(17)16-5-3-4-9(16)12-14-7-10(13)15-12/h7-9H,3-6H2,1-2H3,(H,14,15)/t8-,9+/m1/s1.
What are the key properties of (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one?
(3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one has a molecular weight of 316.20 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 67682494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).