(3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C12H24N2O2 — CID 103414035

IUPAC(3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCOCCOCCCN1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H24N2O2/c1-15-7-8-16-6-2-5-14-9-11-3-4-13-12(11)10-14/h11-13H,2-10H2,1H3/t11-,12+/m0/s1
InChIKeyHYQSUKBVZXWKAS-NWDGAFQWSA-N
MW228.34 g/mol
LogP0.33
Rot. Bonds7

About (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 103414035) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID103414035
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCOCCOCCCN1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H24N2O2/c1-15-7-8-16-6-2-5-14-9-11-3-4-13-12(11)10-14/h11-13H,2-10H2,1H3/t11-,12+/m0/s1
InChIKeyHYQSUKBVZXWKAS-NWDGAFQWSA-N
XLogP0.33
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aS,7aS)-6-[3-(2-methoxyethoxy)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103411168
(3aS)-5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 166655921
(3aS,6aS)-5-pentyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64851796
3-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64872115
(3aS,6aS)-5-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64850440
6-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 104563880
5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 123512908
(3aS,6aS)-5-(3-ethylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 65096945
1-[3-(2-methoxyethoxy)propyl]-3-methylpiperazine
CID 103411083
1-(4-methoxybutyl)-3-pyrrolidin-2-ylpiperidine
CID 112703556
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-2-ol
CID 106992738
tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate
CID 156777962

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 103414035) is (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is COCCOCCCN1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is HYQSUKBVZXWKAS-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-15-7-8-16-6-2-5-14-9-11-3-4-13-12(11)10-14/h11-13H,2-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 228.34 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 103414035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).