2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C17H28N2O2 — CID 103073122

IUPAC2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C(CNC(C)(C)C)CN1C(=O)C2CC(CC)CC2C1=O
InChIInChI=1S/C17H28N2O2/c1-6-12-7-13-14(8-12)16(21)19(15(13)20)10-11(2)9-18-17(3,4)5/h12-14,18H,2,6-10H2,1,3-5H3
InChIKeyPYOQMALNHRLLFW-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.35
Rot. Bonds5

About 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103073122) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103073122
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C(CNC(C)(C)C)CN1C(=O)C2CC(CC)CC2C1=O
InChIInChI=1S/C17H28N2O2/c1-6-12-7-13-14(8-12)16(21)19(15(13)20)10-11(2)9-18-17(3,4)5/h12-14,18H,2,6-10H2,1,3-5H3
InChIKeyPYOQMALNHRLLFW-UHFFFAOYSA-N
XLogP2.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103073122) is 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is C=C(CNC(C)(C)C)CN1C(=O)C2CC(CC)CC2C1=O.
What is the InChIKey of 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is PYOQMALNHRLLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-6-12-7-13-14(8-12)16(21)19(15(13)20)10-11(2)9-18-17(3,4)5/h12-14,18H,2,6-10H2,1,3-5H3.
What are the key properties of 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 292.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103073122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).