1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol

C13H26N2O3 — CID 114042479

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H26N2O3/c1-10(8-17-2)18-9-13(16)7-15-5-11-3-14-4-12(11)6-15/h10-14,16H,3-9H2,1-2H3/t10?,11-,12+,13?
InChIKeyWGEDLTNXDPNGPQ-UNTZMWQOSA-N
MW258.36 g/mol
LogP-0.45
Rot. Bonds7

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 114042479) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
PubChem CID114042479
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H26N2O3/c1-10(8-17-2)18-9-13(16)7-15-5-11-3-14-4-12(11)6-15/h10-14,16H,3-9H2,1-2H3/t10?,11-,12+,13?
InChIKeyWGEDLTNXDPNGPQ-UNTZMWQOSA-N
XLogP-0.45
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(3-amino-4-methylpiperidin-1-yl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992591
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-2-ol
CID 63631367
1-(1,3-dihydroisoindol-2-yl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991981
1-methoxy-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 107508429
2-[1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]piperidin-4-yl]acetic acid
CID 106991498
2-[4-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]piperazin-1-yl]propanenitrile
CID 106990694
1-(1-methoxypropan-2-yloxy)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-2-ol
CID 106992102
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol
CID 107407198
3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]piperidin-4-one
CID 106991328
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992549
1-(1-methoxypropan-2-yloxy)-3-piperidin-4-yloxypropan-2-ol
CID 106991198
tert-butyl 4-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]piperazine-1-carboxylate
CID 106992256

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol (CID 114042479) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol is COCC(C)OCC(O)CN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is WGEDLTNXDPNGPQ-UNTZMWQOSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(8-17-2)18-9-13(16)7-15-5-11-3-14-4-12(11)6-15/h10-14,16H,3-9H2,1-2H3/t10?,11-,12+,13?.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 258.36 g/mol, XLogP of -0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 114042479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).