(3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate

C18H18Cl2N2O4S — CID 124730804

IUPAC(3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H]1C(=O)OCc1snc(Cl)c1Cl
InChIInChI=1S/C18H18Cl2N2O4S/c1-2-25-13-8-4-3-6-11(13)17(23)22-9-5-7-12(22)18(24)26-10-14-15(19)16(20)21-27-14/h3-4,6,8,12H,2,5,7,9-10H2,1H3/t12-/m1/s1
InChIKeyIAGJPXVMNXLCQF-GFCCVEGCSA-N
MW429.33 g/mol
LogP4.20
Rot. Bonds6

About (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate

(3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 124730804) has the molecular formula C18H18Cl2N2O4S and a molecular weight of 429.33 g/mol. Its IUPAC name is (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID124730804
Molecular FormulaC18H18Cl2N2O4S
Molecular Weight429.33 g/mol
Exact Mass428.04
IUPAC Name(3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H]1C(=O)OCc1snc(Cl)c1Cl
InChIInChI=1S/C18H18Cl2N2O4S/c1-2-25-13-8-4-3-6-11(13)17(23)22-9-5-7-12(22)18(24)26-10-14-15(19)16(20)21-27-14/h3-4,6,8,12H,2,5,7,9-10H2,1H3/t12-/m1/s1
InChIKeyIAGJPXVMNXLCQF-GFCCVEGCSA-N
XLogP4.20
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
2-(1,2,4-triazol-1-yl)ethyl 1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate
CID 102555795
2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate
CID 99803565
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 106993639
2-(3,4-dimethoxyphenyl)ethyl 1-(2-ethoxybenzoyl)piperidine-2-carboxylate
CID 44765789
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 91715353
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
(2R)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 51953533
1-(2-ethoxybenzoyl)-N-[2-[ethyl(methyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 60592901

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate (CID 124730804) is (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate is CCOc1ccccc1C(=O)N1CCC[C@@H]1C(=O)OCc1snc(Cl)c1Cl.
What is the InChIKey of (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is IAGJPXVMNXLCQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4S/c1-2-25-13-8-4-3-6-11(13)17(23)22-9-5-7-12(22)18(24)26-10-14-15(19)16(20)21-27-14/h3-4,6,8,12H,2,5,7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate?
(3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 429.33 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-1,2-thiazol-5-yl)methyl (2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 124730804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).