4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid

C14H16ClFN6O2 — CID 141120719

IUPAC4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid
SMILESC[C@@H](c1nnn(-c2cc(Cl)ccc2F)n1)N1CCN(C(=O)O)CC1
InChIInChI=1S/C14H16ClFN6O2/c1-9(20-4-6-21(7-5-20)14(23)24)13-17-19-22(18-13)12-8-10(15)2-3-11(12)16/h2-3,8-9H,4-7H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyODVVAVWUWZPJIS-VIFPVBQESA-N
MW354.77 g/mol
LogP1.81
Rot. Bonds3

About 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid

4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid (PubChem CID 141120719) has the molecular formula C14H16ClFN6O2 and a molecular weight of 354.77 g/mol. Its IUPAC name is 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid
PubChem CID141120719
Molecular FormulaC14H16ClFN6O2
Molecular Weight354.77 g/mol
Exact Mass354.10
IUPAC Name4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid
SMILESC[C@@H](c1nnn(-c2cc(Cl)ccc2F)n1)N1CCN(C(=O)O)CC1
InChIInChI=1S/C14H16ClFN6O2/c1-9(20-4-6-21(7-5-20)14(23)24)13-17-19-22(18-13)12-8-10(15)2-3-11(12)16/h2-3,8-9H,4-7H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyODVVAVWUWZPJIS-VIFPVBQESA-N
XLogP1.81
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid (CID 141120719) is 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid is C[C@@H](c1nnn(-c2cc(Cl)ccc2F)n1)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid?
The InChIKey is ODVVAVWUWZPJIS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16ClFN6O2/c1-9(20-4-6-21(7-5-20)14(23)24)13-17-19-22(18-13)12-8-10(15)2-3-11(12)16/h2-3,8-9H,4-7H2,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid?
4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 354.77 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141120719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).