2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid

C14H17ClN4O3 — CID 82225858

IUPAC2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)n1nnnc1COc1ccccc1Cl
InChIInChI=1S/C14H17ClN4O3/c1-3-9(2)13(14(20)21)19-12(16-17-18-19)8-22-11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,20,21)
InChIKeySTEPRUDCUUPCCE-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.58
Rot. Bonds7

About 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid

2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid (PubChem CID 82225858) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid
PubChem CID82225858
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)n1nnnc1COc1ccccc1Cl
InChIInChI=1S/C14H17ClN4O3/c1-3-9(2)13(14(20)21)19-12(16-17-18-19)8-22-11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,20,21)
InChIKeySTEPRUDCUUPCCE-UHFFFAOYSA-N
XLogP2.58
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]hexanoic acid
CID 82226178
ethyl 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]acetate
CID 71692586
3-methyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]pentanoic acid
CID 82225842
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514097
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 51108351
3-hydroxy-2-[5-(2-phenoxyethyl)tetrazol-1-yl]butanoic acid
CID 82225903
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61173622
2-[(2-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187272
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7626054
2-[(2-chlorophenoxy)methyl]-1H-imidazole-5-carboxylic acid
CID 117187269
2-[5-[(2-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid
CID 66042380
2-(5-cyclohexyltetrazol-1-yl)-3-methylpentanoic acid
CID 82225830

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid?
The IUPAC name of 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid (CID 82225858) is 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid is CCC(C)C(C(=O)O)n1nnnc1COc1ccccc1Cl.
What is the InChIKey of 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid?
The InChIKey is STEPRUDCUUPCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-3-9(2)13(14(20)21)19-12(16-17-18-19)8-22-11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid?
2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid has a molecular weight of 324.77 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 82225858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).