(6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid

C10H11F2NO3 — CID 174189643

IUPAC(6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid
SMILESO=C1CC[C@@]2(C(=O)O)C[C@]3(CN12)CC3(F)F
InChIInChI=1S/C10H11F2NO3/c11-10(12)4-8(10)3-9(7(15)16)2-1-6(14)13(9)5-8/h1-5H2,(H,15,16)/t8-,9+/m1/s1
InChIKeyITPGARIJENUZJO-BDAKNGLRSA-N
MW231.20 g/mol
LogP0.86
Rot. Bonds1

About (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid

(6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid (PubChem CID 174189643) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid.

Molecular Properties

Compound Name(6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid
PubChem CID174189643
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid
SMILESO=C1CC[C@@]2(C(=O)O)C[C@]3(CN12)CC3(F)F
InChIInChI=1S/C10H11F2NO3/c11-10(12)4-8(10)3-9(7(15)16)2-1-6(14)13(9)5-8/h1-5H2,(H,15,16)/t8-,9+/m1/s1
InChIKeyITPGARIJENUZJO-BDAKNGLRSA-N
XLogP0.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid?
The IUPAC name of (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid (CID 174189643) is (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid.
What is the SMILES notation for (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid?
The canonical SMILES for (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid is O=C1CC[C@@]2(C(=O)O)C[C@]3(CN12)CC3(F)F.
What is the InChIKey of (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid?
The InChIKey is ITPGARIJENUZJO-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H11F2NO3/c11-10(12)4-8(10)3-9(7(15)16)2-1-6(14)13(9)5-8/h1-5H2,(H,15,16)/t8-,9+/m1/s1.
What are the key properties of (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid?
(6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-1',1'-difluoro-3-oxospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]-8-carboxylic acid is sourced from PubChem (CID 174189643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).