methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate

C12H14N4O2 — CID 59894551

IUPACmethyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C12H14N4O2/c1-8(12(17)18-2)7-9-3-5-10(6-4-9)11-13-15-16-14-11/h3-6,8H,7H2,1-2H3,(H,13,14,15,16)/t8-/m0/s1
InChIKeyYHWDUYDCRWSRLU-QMMMGPOBSA-N
MW246.27 g/mol
LogP1.22
Rot. Bonds4

About methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate

methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate (PubChem CID 59894551) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate
PubChem CID59894551
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Namemethyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C12H14N4O2/c1-8(12(17)18-2)7-9-3-5-10(6-4-9)11-13-15-16-14-11/h3-6,8H,7H2,1-2H3,(H,13,14,15,16)/t8-/m0/s1
InChIKeyYHWDUYDCRWSRLU-QMMMGPOBSA-N
XLogP1.22
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate (CID 59894551) is methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate is COC(=O)[C@@H](C)Cc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate?
The InChIKey is YHWDUYDCRWSRLU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8(12(17)18-2)7-9-3-5-10(6-4-9)11-13-15-16-14-11/h3-6,8H,7H2,1-2H3,(H,13,14,15,16)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate?
methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate has a molecular weight of 246.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[4-(2H-tetrazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 59894551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).