cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

C15H20N2O3S — CID 122066037

IUPACcis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1nc(C2CCCN2C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cs1
InChIInChI=1S/C15H20N2O3S/c1-8-16-9(7-21-8)10-5-4-6-17(10)13(18)11-12(14(19)20)15(11,2)3/h7,10-12H,4-6H2,1-3H3,(H,19,20)/t10?,11-,12+/m0/s1
InChIKeyHYXBZJZTTMLWPZ-GLXQMMQGSA-N
MW308.40 g/mol
LogP2.47
Rot. Bonds3

About cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 122066037) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID122066037
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1nc(C2CCCN2C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cs1
InChIInChI=1S/C15H20N2O3S/c1-8-16-9(7-21-8)10-5-4-6-17(10)13(18)11-12(14(19)20)15(11,2)3/h7,10-12H,4-6H2,1-3H3,(H,19,20)/t10?,11-,12+/m0/s1
InChIKeyHYXBZJZTTMLWPZ-GLXQMMQGSA-N
XLogP2.47
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 122066037) is cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is Cc1nc(C2CCCN2C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cs1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is HYXBZJZTTMLWPZ-GLXQMMQGSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-8-16-9(7-21-8)10-5-4-6-17(10)13(18)11-12(14(19)20)15(11,2)3/h7,10-12H,4-6H2,1-3H3,(H,19,20)/t10?,11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).