[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C15H14Cl2N2O3 — CID 111561124

IUPAC[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C15H14Cl2N2O3/c1-8-12(15(21)19-6-5-9(20)7-19)14(18-22-8)13-10(16)3-2-4-11(13)17/h2-4,9,20H,5-7H2,1H3/t9-/m1/s1
InChIKeyDEMMMYAYWLXPQR-SECBINFHSA-N
MW341.19 g/mol
LogP3.16
Rot. Bonds2

About [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 111561124) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID111561124
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C15H14Cl2N2O3/c1-8-12(15(21)19-6-5-9(20)7-19)14(18-22-8)13-10(16)3-2-4-11(13)17/h2-4,9,20H,5-7H2,1H3/t9-/m1/s1
InChIKeyDEMMMYAYWLXPQR-SECBINFHSA-N
XLogP3.16
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-aminopiperidin-1-yl)-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119373893
azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543801
(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952734
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 52726149
(3-hydroxypiperidin-1-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 110878380
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1005082
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1118272
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119517807
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 120660254
1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813946
3-(2,6-dichlorophenyl)-N-[2-[4-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4576801

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 111561124) is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[C@@H](O)C1.
What is the InChIKey of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is DEMMMYAYWLXPQR-SECBINFHSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c1-8-12(15(21)19-6-5-9(20)7-19)14(18-22-8)13-10(16)3-2-4-11(13)17/h2-4,9,20H,5-7H2,1H3/t9-/m1/s1.
What are the key properties of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 341.19 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 111561124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).