(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate

C14H18Cl2N3O3+ — CID 7591846

IUPAC(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
SMILESO=C(C[C@@H](C(=O)[O-])[NH+]1CC[NH2+]CC1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2N3O3/c15-9-1-2-10(16)11(7-9)18-13(20)8-12(14(21)22)19-5-3-17-4-6-19/h1-2,7,12,17H,3-6,8H2,(H,18,20)(H,21,22)/p+1/t12-/m0/s1
InChIKeyCFATZDUUAUFCJW-LBPRGKRZSA-O
MW347.22 g/mol
LogP-2.10
Rot. Bonds5

About (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate

(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate (PubChem CID 7591846) has the molecular formula C14H18Cl2N3O3+ and a molecular weight of 347.22 g/mol. Its IUPAC name is (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate.

Molecular Properties

Compound Name(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
PubChem CID7591846
Molecular FormulaC14H18Cl2N3O3+
Molecular Weight347.22 g/mol
Exact Mass346.07
IUPAC Name(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
SMILESO=C(C[C@@H](C(=O)[O-])[NH+]1CC[NH2+]CC1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2N3O3/c15-9-1-2-10(16)11(7-9)18-13(20)8-12(14(21)22)19-5-3-17-4-6-19/h1-2,7,12,17H,3-6,8H2,(H,18,20)(H,21,22)/p+1/t12-/m0/s1
InChIKeyCFATZDUUAUFCJW-LBPRGKRZSA-O
XLogP-2.10
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(2,5-dichloroanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
CID 7166406
(2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
CID 7592504
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591694
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591839
(2R)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591841
N-(2,5-dichlorophenyl)-3-hydroxypropanamide
CID 43558723
2-(1-aminocyclopentyl)-N-(2,5-dichlorophenyl)acetamide
CID 64683722
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 7591851
4-(2,5-dichloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid
CID 3377027
N-(2,5-dichlorophenyl)-2-pyrrol-1-ylacetamide
CID 110688644

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate?
The IUPAC name of (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate (CID 7591846) is (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate.
What is the SMILES notation for (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate?
The canonical SMILES for (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate is O=C(C[C@@H](C(=O)[O-])[NH+]1CC[NH2+]CC1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate?
The InChIKey is CFATZDUUAUFCJW-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H17Cl2N3O3/c15-9-1-2-10(16)11(7-9)18-13(20)8-12(14(21)22)19-5-3-17-4-6-19/h1-2,7,12,17H,3-6,8H2,(H,18,20)(H,21,22)/p+1/t12-/m0/s1.
What are the key properties of (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate?
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate has a molecular weight of 347.22 g/mol, XLogP of -2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate is sourced from PubChem (CID 7591846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).