(2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid

C12H10F9NO4 — CID 170305348

IUPAC(2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid
SMILESO=C1CC[C@@]2(C(=O)O)C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CN12
InChIInChI=1S/C12H10F9NO4/c13-10(14,15)9(11(16,17)18,12(19,20)21)26-5-3-8(7(24)25)2-1-6(23)22(8)4-5/h5H,1-4H2,(H,24,25)/t5-,8+/m1/s1
InChIKeyHWDPKZHCZSWBSW-XRGYYRRGSA-N
MW403.20 g/mol
LogP2.65
Rot. Bonds3

About (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid

(2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid (PubChem CID 170305348) has the molecular formula C12H10F9NO4 and a molecular weight of 403.20 g/mol. Its IUPAC name is (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid.

Molecular Properties

Compound Name(2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid
PubChem CID170305348
Molecular FormulaC12H10F9NO4
Molecular Weight403.20 g/mol
Exact Mass403.05
IUPAC Name(2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid
SMILESO=C1CC[C@@]2(C(=O)O)C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CN12
InChIInChI=1S/C12H10F9NO4/c13-10(14,15)9(11(16,17)18,12(19,20)21)26-5-3-8(7(24)25)2-1-6(23)22(8)4-5/h5H,1-4H2,(H,24,25)/t5-,8+/m1/s1
InChIKeyHWDPKZHCZSWBSW-XRGYYRRGSA-N
XLogP2.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid?
The IUPAC name of (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid (CID 170305348) is (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid.
What is the SMILES notation for (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid?
The canonical SMILES for (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid is O=C1CC[C@@]2(C(=O)O)C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CN12.
What is the InChIKey of (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid?
The InChIKey is HWDPKZHCZSWBSW-XRGYYRRGSA-N. The full InChI is InChI=1S/C12H10F9NO4/c13-10(14,15)9(11(16,17)18,12(19,20)21)26-5-3-8(7(24)25)2-1-6(23)22(8)4-5/h5H,1-4H2,(H,24,25)/t5-,8+/m1/s1.
What are the key properties of (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid?
(2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid has a molecular weight of 403.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid is sourced from PubChem (CID 170305348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).