(3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C14H18N2O3S — CID 72918338

IUPAC(3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)s1
InChIInChI=1S/C14H18N2O3S/c1-7-12(20-8(2)15-7)13(17)16-5-10(9-3-4-9)11(6-16)14(18)19/h9-11H,3-6H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyQIQAQBLJNVHJRD-WDEREUQCSA-N
MW294.38 g/mol
LogP1.94
Rot. Bonds3

About (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 72918338) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID72918338
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)s1
InChIInChI=1S/C14H18N2O3S/c1-7-12(20-8(2)15-7)13(17)16-5-10(9-3-4-9)11(6-16)14(18)19/h9-11H,3-6H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyQIQAQBLJNVHJRD-WDEREUQCSA-N
XLogP1.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 72918338) is (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is Cc1nc(C)c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)s1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QIQAQBLJNVHJRD-WDEREUQCSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-7-12(20-8(2)15-7)13(17)16-5-10(9-3-4-9)11(6-16)14(18)19/h9-11H,3-6H2,1-2H3,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72918338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).