2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid

C18H22F2N2O3 — CID 91492507

IUPAC2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid
SMILESN/C=N/C1CC(c2cccc(C(O)(C(=O)O)[C@@H]3CCC(F)(F)C3)c2)C1
InChIInChI=1S/C18H22F2N2O3/c19-17(20)5-4-14(9-17)18(25,16(23)24)13-3-1-2-11(6-13)12-7-15(8-12)22-10-21/h1-3,6,10,12,14-15,25H,4-5,7-9H2,(H2,21,22)(H,23,24)/t12?,14-,15?,18?/m1/s1
InChIKeyVPYKYSVJQJIJKV-WDANJUPASA-N
MW352.38 g/mol
LogP2.63
Rot. Bonds5

About 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid

2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid (PubChem CID 91492507) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid
PubChem CID91492507
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid
SMILESN/C=N/C1CC(c2cccc(C(O)(C(=O)O)[C@@H]3CCC(F)(F)C3)c2)C1
InChIInChI=1S/C18H22F2N2O3/c19-17(20)5-4-14(9-17)18(25,16(23)24)13-3-1-2-11(6-13)12-7-15(8-12)22-10-21/h1-3,6,10,12,14-15,25H,4-5,7-9H2,(H2,21,22)(H,23,24)/t12?,14-,15?,18?/m1/s1
InChIKeyVPYKYSVJQJIJKV-WDANJUPASA-N
XLogP2.63
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid (CID 91492507) is 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid is N/C=N/C1CC(c2cccc(C(O)(C(=O)O)[C@@H]3CCC(F)(F)C3)c2)C1.
What is the InChIKey of 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid?
The InChIKey is VPYKYSVJQJIJKV-WDANJUPASA-N. The full InChI is InChI=1S/C18H22F2N2O3/c19-17(20)5-4-14(9-17)18(25,16(23)24)13-3-1-2-11(6-13)12-7-15(8-12)22-10-21/h1-3,6,10,12,14-15,25H,4-5,7-9H2,(H2,21,22)(H,23,24)/t12?,14-,15?,18?/m1/s1.
What are the key properties of 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid?
2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid has a molecular weight of 352.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid is sourced from PubChem (CID 91492507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).