(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid

C18H20ClN3O4 — CID 120952427

IUPAC(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20ClN3O4/c1-11-9-22(10-14(11)18(24)25)16(23)4-2-3-15-20-17(21-26-15)12-5-7-13(19)8-6-12/h5-8,11,14H,2-4,9-10H2,1H3,(H,24,25)/t11-,14-/m1/s1
InChIKeyLYCCNDLNZKHYKV-BXUZGUMPSA-N
MW377.83 g/mol
LogP2.89
Rot. Bonds6

About (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952427) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952427
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20ClN3O4/c1-11-9-22(10-14(11)18(24)25)16(23)4-2-3-15-20-17(21-26-15)12-5-7-13(19)8-6-12/h5-8,11,14H,2-4,9-10H2,1H3,(H,24,25)/t11-,14-/m1/s1
InChIKeyLYCCNDLNZKHYKV-BXUZGUMPSA-N
XLogP2.89
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperidine-4-carboxamide
CID 46429860
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239254
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
CID 86958217
4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid
CID 119216540
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114208
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952427) is (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LYCCNDLNZKHYKV-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-11-9-22(10-14(11)18(24)25)16(23)4-2-3-15-20-17(21-26-15)12-5-7-13(19)8-6-12/h5-8,11,14H,2-4,9-10H2,1H3,(H,24,25)/t11-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 377.83 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).