tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid

C16H25N3O4 — CID 68761500

IUPACtert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CNCC2C1.O=C(O)c1ccc[nH]1
InChIInChI=1S/C11H20N2O2.C5H5NO2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;7-5(8)4-2-1-3-6-4/h8-9,12H,4-7H2,1-3H3;1-3,6H,(H,7,8)
InChIKeyZRMQGXMKRCLCIT-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.79
Rot. Bonds1

About tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid

tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid (PubChem CID 68761500) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid
PubChem CID68761500
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CNCC2C1.O=C(O)c1ccc[nH]1
InChIInChI=1S/C11H20N2O2.C5H5NO2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;7-5(8)4-2-1-3-6-4/h8-9,12H,4-7H2,1-3H3;1-3,6H,(H,7,8)
InChIKeyZRMQGXMKRCLCIT-UHFFFAOYSA-N
XLogP1.79
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane
CID 163750579
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 71630099
5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158002152
tert-butyl 6-oxo-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-c]azepine-2-carboxylate
CID 58266862
1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 163811476
(115N)1H-pyrrole-2-carboxylic acid
CID 58083588
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene
CID 159716812
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 129460484
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid?
The IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid (CID 68761500) is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid?
The canonical SMILES for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)N1CC2CNCC2C1.O=C(O)c1ccc[nH]1.
What is the InChIKey of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid?
The InChIKey is ZRMQGXMKRCLCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C5H5NO2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;7-5(8)4-2-1-3-6-4/h8-9,12H,4-7H2,1-3H3;1-3,6H,(H,7,8).
What are the key properties of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid?
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 68761500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).