(2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one

C18H22ClN3O — CID 95772014

IUPAC(2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)N1CCC[C@@H]1c1ncc(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C18H22ClN3O/c1-3-12(2)18(23)22-10-6-9-16(22)17-20-11-15(21-17)13-7-4-5-8-14(13)19/h4-5,7-8,11-12,16H,3,6,9-10H2,1-2H3,(H,20,21)/t12-,16-/m1/s1
InChIKeyDUQDHHJTGJMBOK-MLGOLLRUSA-N
MW331.85 g/mol
LogP4.44
Rot. Bonds4

About (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one

(2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one (PubChem CID 95772014) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one
PubChem CID95772014
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name(2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)N1CCC[C@@H]1c1ncc(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C18H22ClN3O/c1-3-12(2)18(23)22-10-6-9-16(22)17-20-11-15(21-17)13-7-4-5-8-14(13)19/h4-5,7-8,11-12,16H,3,6,9-10H2,1-2H3,(H,20,21)/t12-,16-/m1/s1
InChIKeyDUQDHHJTGJMBOK-MLGOLLRUSA-N
XLogP4.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
CID 138043679
2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[2-(dimethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 140599123
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 67147145
(2S,3S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 118928224
(2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 58490423
1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 155967965
(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
CID 158239742
tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67517415
(2R)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71101886
3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 62727780
5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 56673993

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one (CID 95772014) is (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one is CC[C@@H](C)C(=O)N1CCC[C@@H]1c1ncc(-c2ccccc2Cl)[nH]1.
What is the InChIKey of (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one?
The InChIKey is DUQDHHJTGJMBOK-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-3-12(2)18(23)22-10-6-9-16(22)17-20-11-15(21-17)13-7-4-5-8-14(13)19/h4-5,7-8,11-12,16H,3,6,9-10H2,1-2H3,(H,20,21)/t12-,16-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one?
(2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one has a molecular weight of 331.85 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 95772014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).