(2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid

C16H19ClN2O4 — CID 136589492

IUPAC(2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N2CCNCC2c2ccccc2Cl)O1
InChIInChI=1S/C16H19ClN2O4/c17-11-4-2-1-3-10(11)12-9-18-7-8-19(12)15(20)13-5-6-14(23-13)16(21)22/h1-4,12-14,18H,5-9H2,(H,21,22)/t12?,13-,14+/m1/s1
InChIKeyYDUBXLUNAFBPCD-IUZLNWEFSA-N
MW338.79 g/mol
LogP1.45
Rot. Bonds3

About (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid

(2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid (PubChem CID 136589492) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
PubChem CID136589492
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name(2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N2CCNCC2c2ccccc2Cl)O1
InChIInChI=1S/C16H19ClN2O4/c17-11-4-2-1-3-10(11)12-9-18-7-8-19(12)15(20)13-5-6-14(23-13)16(21)22/h1-4,12-14,18H,5-9H2,(H,21,22)/t12?,13-,14+/m1/s1
InChIKeyYDUBXLUNAFBPCD-IUZLNWEFSA-N
XLogP1.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid (CID 136589492) is (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](C(=O)N2CCNCC2c2ccccc2Cl)O1.
What is the InChIKey of (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid?
The InChIKey is YDUBXLUNAFBPCD-IUZLNWEFSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c17-11-4-2-1-3-10(11)12-9-18-7-8-19(12)15(20)13-5-6-14(23-13)16(21)22/h1-4,12-14,18H,5-9H2,(H,21,22)/t12?,13-,14+/m1/s1.
What are the key properties of (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid?
(2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid has a molecular weight of 338.79 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 136589492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).