(2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium

C15H20Cl2N2O3 — CID 110191771

IUPAC(2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium
SMILESCC(C)[NH3+].O=C([O-])[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO3.C3H9N/c13-7-3-4-8(9(14)6-7)11(16)15-5-1-2-10(15)12(17)18;1-3(2)4/h3-4,6,10H,1-2,5H2,(H,17,18);3H,4H2,1-2H3/t10-;/m0./s1
InChIKeyRZRQVMOOGGLYJQ-PPHPATTJSA-N
MW347.24 g/mol
LogP0.98
Rot. Bonds2

About (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium

(2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium (PubChem CID 110191771) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium.

Molecular Properties

Compound Name(2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium
PubChem CID110191771
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Name(2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium
SMILESCC(C)[NH3+].O=C([O-])[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO3.C3H9N/c13-7-3-4-8(9(14)6-7)11(16)15-5-1-2-10(15)12(17)18;1-3(2)4/h3-4,6,10H,1-2,5H2,(H,17,18);3H,4H2,1-2H3/t10-;/m0./s1
InChIKeyRZRQVMOOGGLYJQ-PPHPATTJSA-N
XLogP0.98
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
(2S)-1-(2,4-dichlorobenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
CID 110284831
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 95282111
(1-benzoylpyrrolidin-2-yl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 112821649
1-(2,5-dichlorobenzoyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]pyrrolidine-2-carboxamide
CID 55618324
1-(4-amino-2-chlorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 61114622
N-[(2S)-1-aminopropan-2-yl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120507098
propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate
CID 97018653
1-(5-chloro-2-fluorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60706860
2-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119171180

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium?
The IUPAC name of (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium (CID 110191771) is (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium.
What is the SMILES notation for (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium?
The canonical SMILES for (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium is CC(C)[NH3+].O=C([O-])[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium?
The InChIKey is RZRQVMOOGGLYJQ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H11Cl2NO3.C3H9N/c13-7-3-4-8(9(14)6-7)11(16)15-5-1-2-10(15)12(17)18;1-3(2)4/h3-4,6,10H,1-2,5H2,(H,17,18);3H,4H2,1-2H3/t10-;/m0./s1.
What are the key properties of (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium?
(2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium has a molecular weight of 347.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate;propan-2-ylazanium is sourced from PubChem (CID 110191771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).