(1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C20H18F2N2O4 — CID 87998487

IUPAC(1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=CN(OCc1ccccc1)c1cc(F)c(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)c(F)c1
InChIInChI=1S/C20H18F2N2O4/c21-16-6-13(24(11-25)28-10-12-4-2-1-3-5-12)7-17(22)19(16)23-8-14-15(9-23)18(14)20(26)27/h1-7,11,14-15,18H,8-10H2,(H,26,27)/t14-,15+,18?
InChIKeyPIPOYCTVHRJOLA-MVVMVCHASA-N
MW388.37 g/mol
LogP2.83
Rot. Bonds7

About (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 87998487) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID87998487
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name(1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=CN(OCc1ccccc1)c1cc(F)c(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)c(F)c1
InChIInChI=1S/C20H18F2N2O4/c21-16-6-13(24(11-25)28-10-12-4-2-1-3-5-12)7-17(22)19(16)23-8-14-15(9-23)18(14)20(26)27/h1-7,11,14-15,18H,8-10H2,(H,26,27)/t14-,15+,18?
InChIKeyPIPOYCTVHRJOLA-MVVMVCHASA-N
XLogP2.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 87998487) is (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=CN(OCc1ccccc1)c1cc(F)c(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)c(F)c1.
What is the InChIKey of (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is PIPOYCTVHRJOLA-MVVMVCHASA-N. The full InChI is InChI=1S/C20H18F2N2O4/c21-16-6-13(24(11-25)28-10-12-4-2-1-3-5-12)7-17(22)19(16)23-8-14-15(9-23)18(14)20(26)27/h1-7,11,14-15,18H,8-10H2,(H,26,27)/t14-,15+,18?.
What are the key properties of (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 388.37 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 87998487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).