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

C12H23N3O2 — CID 50968689

IUPACN-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCCCOCCNC(=O)C12CNCC1CNC2
InChIInChI=1S/C12H23N3O2/c1-2-4-17-5-3-15-11(16)12-8-13-6-10(12)7-14-9-12/h10,13-14H,2-9H2,1H3,(H,15,16)
InChIKeyLGQXDPRWZYSVEO-UHFFFAOYSA-N
MW241.33 g/mol
LogP-0.66
Rot. Bonds6

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

N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50968689) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound NameN-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50968689
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC NameN-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCCCOCCNC(=O)C12CNCC1CNC2
InChIInChI=1S/C12H23N3O2/c1-2-4-17-5-3-15-11(16)12-8-13-6-10(12)7-14-9-12/h10,13-14H,2-9H2,1H3,(H,15,16)
InChIKeyLGQXDPRWZYSVEO-UHFFFAOYSA-N
XLogP-0.66
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50968689) is N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide is CCCOCCNC(=O)C12CNCC1CNC2.
What is the InChIKey of N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is LGQXDPRWZYSVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-2-4-17-5-3-15-11(16)12-8-13-6-10(12)7-14-9-12/h10,13-14H,2-9H2,1H3,(H,15,16).
What are the key properties of N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 241.33 g/mol, XLogP of -0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propoxyethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50968689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).