(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid

C14H16ClFN2O3 — CID 170433444

IUPAC(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H16ClFN2O3/c1-8-7-18(14(20)21)9(2)6-17(8)13(19)10-3-4-12(16)11(15)5-10/h3-5,8-9H,6-7H2,1-2H3,(H,20,21)/t8-,9+/m1/s1
InChIKeyYFDFMXYWXPODBT-BDAKNGLRSA-N
MW314.74 g/mol
LogP2.69
Rot. Bonds1

About (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid

(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 170433444) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID170433444
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H16ClFN2O3/c1-8-7-18(14(20)21)9(2)6-17(8)13(19)10-3-4-12(16)11(15)5-10/h3-5,8-9H,6-7H2,1-2H3,(H,20,21)/t8-,9+/m1/s1
InChIKeyYFDFMXYWXPODBT-BDAKNGLRSA-N
XLogP2.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid (CID 170433444) is (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is YFDFMXYWXPODBT-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-8-7-18(14(20)21)9(2)6-17(8)13(19)10-3-4-12(16)11(15)5-10/h3-5,8-9H,6-7H2,1-2H3,(H,20,21)/t8-,9+/m1/s1.
What are the key properties of (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid?
(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170433444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).