(6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid

C11H13F2NO3 — CID 121463300

IUPAC(6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2N(C1)C(=O)C1(CC1)C2(F)F
InChIInChI=1S/C11H13F2NO3/c12-11(13)7-2-1-6(8(15)16)5-14(7)9(17)10(11)3-4-10/h6-7H,1-5H2,(H,15,16)/t6-,7+/m1/s1
InChIKeyOJHNAOZUOUMLSK-RQJHMYQMSA-N
MW245.22 g/mol
LogP1.11
Rot. Bonds1

About (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid

(6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid (PubChem CID 121463300) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid.

Molecular Properties

Compound Name(6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid
PubChem CID121463300
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name(6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2N(C1)C(=O)C1(CC1)C2(F)F
InChIInChI=1S/C11H13F2NO3/c12-11(13)7-2-1-6(8(15)16)5-14(7)9(17)10(11)3-4-10/h6-7H,1-5H2,(H,15,16)/t6-,7+/m1/s1
InChIKeyOJHNAOZUOUMLSK-RQJHMYQMSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 132167148
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CID 176121970
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CID 79614790
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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid?
The IUPAC name of (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid (CID 121463300) is (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid.
What is the SMILES notation for (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid?
The canonical SMILES for (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid is O=C(O)[C@@H]1CC[C@@H]2N(C1)C(=O)C1(CC1)C2(F)F.
What is the InChIKey of (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid?
The InChIKey is OJHNAOZUOUMLSK-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H13F2NO3/c12-11(13)7-2-1-6(8(15)16)5-14(7)9(17)10(11)3-4-10/h6-7H,1-5H2,(H,15,16)/t6-,7+/m1/s1.
What are the key properties of (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid?
(6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid has a molecular weight of 245.22 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-1,1-difluoro-3-oxospiro[6,7,8,8a-tetrahydro-5H-indolizine-2,1'-cyclopropane]-6-carboxylic acid is sourced from PubChem (CID 121463300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).