(3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C17H21FN4O3 — CID 133138788

IUPAC(3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@]2(C(=O)O)CN(CC3CNNC3c3cccc(F)c3)C[C@H]12
InChIInChI=1S/C17H21FN4O3/c18-12-3-1-2-10(4-12)14-11(5-20-21-14)6-22-7-13-15(23)19-8-17(13,9-22)16(24)25/h1-4,11,13-14,20-21H,5-9H2,(H,19,23)(H,24,25)/t11?,13-,14?,17+/m1/s1
InChIKeyCYHSWRBGACUXSI-MHUGCLMDSA-N
MW348.38 g/mol
LogP-0.28
Rot. Bonds4

About (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 133138788) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID133138788
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name(3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@]2(C(=O)O)CN(CC3CNNC3c3cccc(F)c3)C[C@H]12
InChIInChI=1S/C17H21FN4O3/c18-12-3-1-2-10(4-12)14-11(5-20-21-14)6-22-7-13-15(23)19-8-17(13,9-22)16(24)25/h1-4,11,13-14,20-21H,5-9H2,(H,19,23)(H,24,25)/t11?,13-,14?,17+/m1/s1
InChIKeyCYHSWRBGACUXSI-MHUGCLMDSA-N
XLogP-0.28
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 133138788) is (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is O=C1NC[C@]2(C(=O)O)CN(CC3CNNC3c3cccc(F)c3)C[C@H]12.
What is the InChIKey of (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is CYHSWRBGACUXSI-MHUGCLMDSA-N. The full InChI is InChI=1S/C17H21FN4O3/c18-12-3-1-2-10(4-12)14-11(5-20-21-14)6-22-7-13-15(23)19-8-17(13,9-22)16(24)25/h1-4,11,13-14,20-21H,5-9H2,(H,19,23)(H,24,25)/t11?,13-,14?,17+/m1/s1.
What are the key properties of (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of -0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 133138788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).