(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid

C13H11ClN2O4S — CID 129397533

IUPAC(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cc(-c3ccc(Cl)s3)on2)C1
InChIInChI=1S/C13H11ClN2O4S/c14-11-2-1-10(21-11)9-5-8(15-20-9)12(17)16-4-3-7(6-16)13(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m1/s1
InChIKeyHRMVWGUHZVJEKM-SSDOTTSWSA-N
MW326.76 g/mol
LogP2.60
Rot. Bonds3

About (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid

(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 129397533) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID129397533
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cc(-c3ccc(Cl)s3)on2)C1
InChIInChI=1S/C13H11ClN2O4S/c14-11-2-1-10(21-11)9-5-8(15-20-9)12(17)16-4-3-7(6-16)13(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m1/s1
InChIKeyHRMVWGUHZVJEKM-SSDOTTSWSA-N
XLogP2.60
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543271
(3S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119113731
[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 75403236
1-[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxylic acid
CID 43171030
1-(1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63032522
1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355332
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354490
(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703485
1-[[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-5-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122091976
1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355098
[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51264852
(3S)-1-(1-phenyl-5-thiophen-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610532

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 129397533) is (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)c2cc(-c3ccc(Cl)s3)on2)C1.
What is the InChIKey of (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HRMVWGUHZVJEKM-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-11-2-1-10(21-11)9-5-8(15-20-9)12(17)16-4-3-7(6-16)13(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m1/s1.
What are the key properties of (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 326.76 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129397533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).