(2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid

C15H18Cl2N2O3 — CID 166299230

IUPAC(2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N1CCC(c2cccc(Cl)c2Cl)CC1)C(=O)O
InChIInChI=1S/C15H18Cl2N2O3/c16-11-3-1-2-10(14(11)17)9-4-6-19(7-5-9)13(20)8-12(18)15(21)22/h1-3,9,12H,4-8,18H2,(H,21,22)/t12-/m0/s1
InChIKeyRFAPVRFNLVJYGN-LBPRGKRZSA-N
MW345.23 g/mol
LogP2.50
Rot. Bonds4

About (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid

(2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 166299230) has the molecular formula C15H18Cl2N2O3 and a molecular weight of 345.23 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID166299230
Molecular FormulaC15H18Cl2N2O3
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Name(2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N1CCC(c2cccc(Cl)c2Cl)CC1)C(=O)O
InChIInChI=1S/C15H18Cl2N2O3/c16-11-3-1-2-10(14(11)17)9-4-6-19(7-5-9)13(20)8-12(18)15(21)22/h1-3,9,12H,4-8,18H2,(H,21,22)/t12-/m0/s1
InChIKeyRFAPVRFNLVJYGN-LBPRGKRZSA-N
XLogP2.50
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid (CID 166299230) is (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid is N[C@@H](CC(=O)N1CCC(c2cccc(Cl)c2Cl)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is RFAPVRFNLVJYGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3/c16-11-3-1-2-10(14(11)17)9-4-6-19(7-5-9)13(20)8-12(18)15(21)22/h1-3,9,12H,4-8,18H2,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid?
(2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 345.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 166299230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).