methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate

C15H16F2N4O2 — CID 166456786

IUPACmethyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(-c2nn[nH]n2)cc1)C1CCC(F)(F)C1
InChIInChI=1S/C15H16F2N4O2/c1-23-14(22)12(11-6-7-15(16,17)8-11)9-2-4-10(5-3-9)13-18-20-21-19-13/h2-5,11-12H,6-8H2,1H3,(H,18,19,20,21)
InChIKeyJQFQSWOSVPDYCU-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.56
Rot. Bonds4

About methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate

methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate (PubChem CID 166456786) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate
PubChem CID166456786
Molecular FormulaC15H16F2N4O2
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Namemethyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(-c2nn[nH]n2)cc1)C1CCC(F)(F)C1
InChIInChI=1S/C15H16F2N4O2/c1-23-14(22)12(11-6-7-15(16,17)8-11)9-2-4-10(5-3-9)13-18-20-21-19-13/h2-5,11-12H,6-8H2,1H3,(H,18,19,20,21)
InChIKeyJQFQSWOSVPDYCU-UHFFFAOYSA-N
XLogP2.56
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate with MolForge

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Related Compounds

2-(4-(1H-Tetrazol-5-yl)phenyl)-2-aminopropanoic acid
CID 1212
2-(4-(1H-1,2,3,4-tetrazol-5-yl)phenyl)acetic acid
CID 44362164
Tocris-0855
CID 6604767
(3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate
CID 23540949
2-(3,3-Difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid
CID 166456559
Methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate
CID 166456740
(2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid
CID 166456747
Methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate
CID 166456762
(2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid
CID 166456768
(2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid
CID 166456814
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid
CID 166456847
3,3-difluoro-3-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanoic acid
CID 165630482

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate?
The IUPAC name of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate (CID 166456786) is methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate?
The canonical SMILES for methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate is COC(=O)C(c1ccc(-c2nn[nH]n2)cc1)C1CCC(F)(F)C1.
What is the InChIKey of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate?
The InChIKey is JQFQSWOSVPDYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c1-23-14(22)12(11-6-7-15(16,17)8-11)9-2-4-10(5-3-9)13-18-20-21-19-13/h2-5,11-12H,6-8H2,1H3,(H,18,19,20,21).
What are the key properties of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate?
methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate has a molecular weight of 322.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetate is sourced from PubChem (CID 166456786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).