(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C16H15ClN2O3S — CID 124695777

IUPAC(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2cnc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C16H15ClN2O3S/c1-16(15(21)22)6-7-19(9-16)14(20)12-8-18-13(23-12)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyDPTPOAJPBFHXKD-MRXNPFEDSA-N
MW350.83 g/mol
LogP3.40
Rot. Bonds3

About (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124695777) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124695777
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2cnc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C16H15ClN2O3S/c1-16(15(21)22)6-7-19(9-16)14(20)12-8-18-13(23-12)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyDPTPOAJPBFHXKD-MRXNPFEDSA-N
XLogP3.40
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124695777) is (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(C(=O)c2cnc(-c3ccccc3Cl)s2)C1.
What is the InChIKey of (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DPTPOAJPBFHXKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-16(15(21)22)6-7-19(9-16)14(20)12-8-18-13(23-12)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 350.83 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).