ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate

C24H26FN5O3 — CID 37039387

IUPACethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C24H26FN5O3/c1-2-33-23(31)15-22(17-3-7-20(25)8-4-17)18-11-13-29(14-12-18)24(32)19-5-9-21(10-6-19)30-16-26-27-28-30/h3-10,16,18,22H,2,11-15H2,1H3/t22-/m0/s1
InChIKeyTWDLRLGGPBNPIN-QFIPXVFZSA-N
MW451.50 g/mol
LogP3.39
Rot. Bonds7

About ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate

ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate (PubChem CID 37039387) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate
PubChem CID37039387
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Nameethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C24H26FN5O3/c1-2-33-23(31)15-22(17-3-7-20(25)8-4-17)18-11-13-29(14-12-18)24(32)19-5-9-21(10-6-19)30-16-26-27-28-30/h3-10,16,18,22H,2,11-15H2,1H3/t22-/m0/s1
InChIKeyTWDLRLGGPBNPIN-QFIPXVFZSA-N
XLogP3.39
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate?
The IUPAC name of ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate (CID 37039387) is ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate?
The canonical SMILES for ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate is CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1.
What is the InChIKey of ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate?
The InChIKey is TWDLRLGGPBNPIN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-2-33-23(31)15-22(17-3-7-20(25)8-4-17)18-11-13-29(14-12-18)24(32)19-5-9-21(10-6-19)30-16-26-27-28-30/h3-10,16,18,22H,2,11-15H2,1H3/t22-/m0/s1.
What are the key properties of ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate?
ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate has a molecular weight of 451.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 37039387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).