N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

C13H16FN3O — CID 66210843

IUPACN-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC2CNCC2C1
InChIInChI=1S/C13H16FN3O/c14-11-1-3-12(4-2-11)16-13(18)17-7-9-5-15-6-10(9)8-17/h1-4,9-10,15H,5-8H2,(H,16,18)
InChIKeyNTTHWMMRGVPEHT-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.51
Rot. Bonds1

About N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 66210843) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID66210843
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC2CNCC2C1
InChIInChI=1S/C13H16FN3O/c14-11-1-3-12(4-2-11)16-13(18)17-7-9-5-15-6-10(9)8-17/h1-4,9-10,15H,5-8H2,(H,16,18)
InChIKeyNTTHWMMRGVPEHT-UHFFFAOYSA-N
XLogP1.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenylpyrrolidine-1-carboxamide
CID 791811
N-(4-fluorophenyl)-N'-(3-pyrrolidin-1-ylpropyl)urea
CID 2059381
1,1-Dibutyl-3-(4-fluorophenyl)urea
CID 4282937
2-Phenyl-octahydropyrrolo(3,4-c)pyrrole
CID 12958527
N-(2,4-difluorophenyl)pyrrolidine-1-carboxamide
CID 6469576
cis-1-(3-Fluorophenyl)octahydropyrrolo[3,4-b]pyrrole
CID 44412404
N-(2-fluorophenyl)-N'-isobutylurea
CID 2992314
3-(2,4-Difluorophenyl)-1,1-bis(2-methylpropyl)urea
CID 6468651
N-(2-fluorophenyl)-3,5-dimethyl-1-piperidinecarboxamide
CID 6469181
N-(2-Fluorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea
CID 24234782
N-(4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 883794
US10343992, Example 90
CID 122590752

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (CID 66210843) is N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(Nc1ccc(F)cc1)N1CC2CNCC2C1.
What is the InChIKey of N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is NTTHWMMRGVPEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c14-11-1-3-12(4-2-11)16-13(18)17-7-9-5-15-6-10(9)8-17/h1-4,9-10,15H,5-8H2,(H,16,18).
What are the key properties of N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 249.29 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 66210843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).