2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid

C16H15F2NO3 — CID 169212363

IUPAC2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
SMILESO=C(O)CN1CC2(C[C@H]2F)c2c(ccc(C3CC3)c2F)C1=O
InChIInChI=1S/C16H15F2NO3/c17-11-5-16(11)7-19(6-12(20)21)15(22)10-4-3-9(8-1-2-8)14(18)13(10)16/h3-4,8,11H,1-2,5-7H2,(H,20,21)/t11-,16?/m1/s1
InChIKeyYQHNJOYTTBLGHQ-ZVDHGWRTSA-N
MW307.30 g/mol
LogP2.22
Rot. Bonds3

About 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid

2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid (PubChem CID 169212363) has the molecular formula C16H15F2NO3 and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
PubChem CID169212363
Molecular FormulaC16H15F2NO3
Molecular Weight307.30 g/mol
Exact Mass307.10
IUPAC Name2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
SMILESO=C(O)CN1CC2(C[C@H]2F)c2c(ccc(C3CC3)c2F)C1=O
InChIInChI=1S/C16H15F2NO3/c17-11-5-16(11)7-19(6-12(20)21)15(22)10-4-3-9(8-1-2-8)14(18)13(10)16/h3-4,8,11H,1-2,5-7H2,(H,20,21)/t11-,16?/m1/s1
InChIKeyYQHNJOYTTBLGHQ-ZVDHGWRTSA-N
XLogP2.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The IUPAC name of 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid (CID 169212363) is 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid.
What is the SMILES notation for 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The canonical SMILES for 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid is O=C(O)CN1CC2(C[C@H]2F)c2c(ccc(C3CC3)c2F)C1=O.
What is the InChIKey of 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The InChIKey is YQHNJOYTTBLGHQ-ZVDHGWRTSA-N. The full InChI is InChI=1S/C16H15F2NO3/c17-11-5-16(11)7-19(6-12(20)21)15(22)10-4-3-9(8-1-2-8)14(18)13(10)16/h3-4,8,11H,1-2,5-7H2,(H,20,21)/t11-,16?/m1/s1.
What are the key properties of 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid has a molecular weight of 307.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R)-6-cyclopropyl-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid is sourced from PubChem (CID 169212363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).