[(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate

C17H14FN5O4 — CID 139094952

IUPAC[(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate
SMILESC[C@@H](OC(=O)[C@@H](F)c1ccccc1)n1nnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H14FN5O4/c1-11(27-17(24)15(18)12-5-3-2-4-6-12)22-20-16(19-21-22)13-7-9-14(10-8-13)23(25)26/h2-11,15H,1H3/t11-,15+/m1/s1
InChIKeyIUVPQAZPFSRLMS-ABAIWWIYSA-N
MW371.33 g/mol
LogP3.02
Rot. Bonds6

About [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate

[(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate (PubChem CID 139094952) has the molecular formula C17H14FN5O4 and a molecular weight of 371.33 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate
PubChem CID139094952
Molecular FormulaC17H14FN5O4
Molecular Weight371.33 g/mol
Exact Mass371.10
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate
SMILESC[C@@H](OC(=O)[C@@H](F)c1ccccc1)n1nnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H14FN5O4/c1-11(27-17(24)15(18)12-5-3-2-4-6-12)22-20-16(19-21-22)13-7-9-14(10-8-13)23(25)26/h2-11,15H,1H3/t11-,15+/m1/s1
InChIKeyIUVPQAZPFSRLMS-ABAIWWIYSA-N
XLogP3.02
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate (CID 139094952) is [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate is C[C@@H](OC(=O)[C@@H](F)c1ccccc1)n1nnc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate?
The InChIKey is IUVPQAZPFSRLMS-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H14FN5O4/c1-11(27-17(24)15(18)12-5-3-2-4-6-12)22-20-16(19-21-22)13-7-9-14(10-8-13)23(25)26/h2-11,15H,1H3/t11-,15+/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate?
[(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate has a molecular weight of 371.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate is sourced from PubChem (CID 139094952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).