(3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid

C23H24ClN3O4 — CID 58404545

IUPAC(3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(CN4CC[C@H](C(=O)O)C4)cc3)n2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-14(2)30-20-8-7-17(11-19(20)24)21-25-22(31-26-21)16-5-3-15(4-6-16)12-27-10-9-18(13-27)23(28)29/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyOWUVBQUWBMKEOR-SFHVURJKSA-N
MW441.92 g/mol
LogP4.75
Rot. Bonds7

About (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58404545) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58404545
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name(3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(CN4CC[C@H](C(=O)O)C4)cc3)n2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-14(2)30-20-8-7-17(11-19(20)24)21-25-22(31-26-21)16-5-3-15(4-6-16)12-27-10-9-18(13-27)23(28)29/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyOWUVBQUWBMKEOR-SFHVURJKSA-N
XLogP4.75
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 58404545) is (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(CN4CC[C@H](C(=O)O)C4)cc3)n2)cc1Cl.
What is the InChIKey of (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OWUVBQUWBMKEOR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-14(2)30-20-8-7-17(11-19(20)24)21-25-22(31-26-21)16-5-3-15(4-6-16)12-27-10-9-18(13-27)23(28)29/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 441.92 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58404545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).