ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate

C14H26N2O2 — CID 114042473

IUPACethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate
SMILESCCOC(=O)CCCCCN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H26N2O2/c1-2-18-14(17)6-4-3-5-7-16-10-12-8-15-9-13(12)11-16/h12-13,15H,2-11H2,1H3/t12-,13+
InChIKeyTXXVVZSGKMDWCA-BETUJISGSA-N
MW254.37 g/mol
LogP1.26
Rot. Bonds7

About ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate

ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate (PubChem CID 114042473) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate
PubChem CID114042473
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nameethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate
SMILESCCOC(=O)CCCCCN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H26N2O2/c1-2-18-14(17)6-4-3-5-7-16-10-12-8-15-9-13(12)11-16/h12-13,15H,2-11H2,1H3/t12-,13+
InChIKeyTXXVVZSGKMDWCA-BETUJISGSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate with MolForge

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Related Compounds

ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate
CID 97053910
ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate
CID 98354701
ethyl 7-piperazin-1-ylheptanoate
CID 21477471
diethyl icosanedioate
CID 5058538
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
diethyl hexanedioate
CID 160747628
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol
CID 63221969
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
CID 166757529
ethyl 6-(3-ethyl-4-hydroxypiperidin-1-yl)hexanoate
CID 114511051
sodium;diethyl decanedioate;hydride
CID 173076435

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate?
The IUPAC name of ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate (CID 114042473) is ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate.
What is the SMILES notation for ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate?
The canonical SMILES for ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate is CCOC(=O)CCCCCN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate?
The InChIKey is TXXVVZSGKMDWCA-BETUJISGSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-2-18-14(17)6-4-3-5-7-16-10-12-8-15-9-13(12)11-16/h12-13,15H,2-11H2,1H3/t12-,13+.
What are the key properties of ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate?
ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate has a molecular weight of 254.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate is sourced from PubChem (CID 114042473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).