(1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C15H13F4NO4 — CID 135088869

IUPAC(1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1c(F)c(F)c(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(F)c1F
InChIInChI=1S/C15H13F4NO4/c1-6-8(16)10(18)7(11(19)9(6)17)2-20-4-14(12(21)22)3-15(14,5-20)13(23)24/h2-5H2,1H3,(H,21,22)(H,23,24)/t14-,15+
InChIKeyCCCADRYCASHNHT-GASCZTMLSA-N
MW347.26 g/mol
LogP1.91
Rot. Bonds4

About (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135088869) has the molecular formula C15H13F4NO4 and a molecular weight of 347.26 g/mol. Its IUPAC name is (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135088869
Molecular FormulaC15H13F4NO4
Molecular Weight347.26 g/mol
Exact Mass347.08
IUPAC Name(1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1c(F)c(F)c(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(F)c1F
InChIInChI=1S/C15H13F4NO4/c1-6-8(16)10(18)7(11(19)9(6)17)2-20-4-14(12(21)22)3-15(14,5-20)13(23)24/h2-5H2,1H3,(H,21,22)(H,23,24)/t14-,15+
InChIKeyCCCADRYCASHNHT-GASCZTMLSA-N
XLogP1.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135088869) is (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is Cc1c(F)c(F)c(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(F)c1F.
What is the InChIKey of (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is CCCADRYCASHNHT-GASCZTMLSA-N. The full InChI is InChI=1S/C15H13F4NO4/c1-6-8(16)10(18)7(11(19)9(6)17)2-20-4-14(12(21)22)3-15(14,5-20)13(23)24/h2-5H2,1H3,(H,21,22)(H,23,24)/t14-,15+.
What are the key properties of (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 347.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135088869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).