[(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid

C6H6F3N3O4 — CID 146303982

IUPAC[(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CN(C(=O)C(F)(F)F)NC1=O
InChIInChI=1S/C6H6F3N3O4/c7-6(8,9)4(14)12-1-2(3(13)11-12)10-5(15)16/h2,10H,1H2,(H,11,13)(H,15,16)/t2-/m0/s1
InChIKeyAAWHOLXXNBWXCU-REOHCLBHSA-N
MW241.12 g/mol
LogP-0.94
Rot. Bonds1

About [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid

[(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid (PubChem CID 146303982) has the molecular formula C6H6F3N3O4 and a molecular weight of 241.12 g/mol. Its IUPAC name is [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid
PubChem CID146303982
Molecular FormulaC6H6F3N3O4
Molecular Weight241.12 g/mol
Exact Mass241.03
IUPAC Name[(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CN(C(=O)C(F)(F)F)NC1=O
InChIInChI=1S/C6H6F3N3O4/c7-6(8,9)4(14)12-1-2(3(13)11-12)10-5(15)16/h2,10H,1H2,(H,11,13)(H,15,16)/t2-/m0/s1
InChIKeyAAWHOLXXNBWXCU-REOHCLBHSA-N
XLogP-0.94
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid?
The IUPAC name of [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid (CID 146303982) is [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid.
What is the SMILES notation for [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid?
The canonical SMILES for [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid is O=C(O)N[C@H]1CN(C(=O)C(F)(F)F)NC1=O.
What is the InChIKey of [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid?
The InChIKey is AAWHOLXXNBWXCU-REOHCLBHSA-N. The full InChI is InChI=1S/C6H6F3N3O4/c7-6(8,9)4(14)12-1-2(3(13)11-12)10-5(15)16/h2,10H,1H2,(H,11,13)(H,15,16)/t2-/m0/s1.
What are the key properties of [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid?
[(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid has a molecular weight of 241.12 g/mol, XLogP of -0.94, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3-oxo-1-(2,2,2-trifluoroacetyl)pyrazolidin-4-yl]carbamic acid is sourced from PubChem (CID 146303982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).