1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate

C21H22Cl2N2O3 — CID 142294903

IUPAC1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
SMILESO=C(Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)OC1CC2CCN(C2)C1
InChIInChI=1S/C21H22Cl2N2O3/c22-16-2-1-3-17(23)19(16)20-15(21(28-24-20)13-4-5-13)9-18(26)27-14-8-12-6-7-25(10-12)11-14/h1-3,12-14H,4-11H2
InChIKeyHNZDHZVTVXQVSP-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.71
Rot. Bonds5

About 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate

1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate (PubChem CID 142294903) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate.

Molecular Properties

Compound Name1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
PubChem CID142294903
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
SMILESO=C(Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)OC1CC2CCN(C2)C1
InChIInChI=1S/C21H22Cl2N2O3/c22-16-2-1-3-17(23)19(16)20-15(21(28-24-20)13-4-5-13)9-18(26)27-14-8-12-6-7-25(10-12)11-14/h1-3,12-14H,4-11H2
InChIKeyHNZDHZVTVXQVSP-UHFFFAOYSA-N
XLogP4.71
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate with MolForge

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Related Compounds

[(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
CID 170075144
4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366954
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366929
(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 139461465
(5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146540964
(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139345692
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138601974
3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
CID 175359120
4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
4-[[(7S,8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 134400328

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate?
The IUPAC name of 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate (CID 142294903) is 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate.
What is the SMILES notation for 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate?
The canonical SMILES for 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate is O=C(Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)OC1CC2CCN(C2)C1.
What is the InChIKey of 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate?
The InChIKey is HNZDHZVTVXQVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c22-16-2-1-3-17(23)19(16)20-15(21(28-24-20)13-4-5-13)9-18(26)27-14-8-12-6-7-25(10-12)11-14/h1-3,12-14H,4-11H2.
What are the key properties of 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate?
1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate has a molecular weight of 421.32 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 142294903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).