[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone

C18H27N3O2 — CID 97459003

IUPAC[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CC[C@H]2[C@H]1CCN2CC1CCOCC1
InChIInChI=1S/C18H27N3O2/c1-19-8-2-3-17(19)18(22)21-10-5-15-16(21)4-9-20(15)13-14-6-11-23-12-7-14/h2-3,8,14-16H,4-7,9-13H2,1H3/t15-,16+/m0/s1
InChIKeyLPTCUMUCFIJVPH-JKSUJKDBSA-N
MW317.43 g/mol
LogP1.74
Rot. Bonds3

About [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone

[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97459003) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97459003
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CC[C@H]2[C@H]1CCN2CC1CCOCC1
InChIInChI=1S/C18H27N3O2/c1-19-8-2-3-17(19)18(22)21-10-5-15-16(21)4-9-20(15)13-14-6-11-23-12-7-14/h2-3,8,14-16H,4-7,9-13H2,1H3/t15-,16+/m0/s1
InChIKeyLPTCUMUCFIJVPH-JKSUJKDBSA-N
XLogP1.74
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone (CID 97459003) is [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CC[C@H]2[C@H]1CCN2CC1CCOCC1.
What is the InChIKey of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is LPTCUMUCFIJVPH-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-19-8-2-3-17(19)18(22)21-10-5-15-16(21)4-9-20(15)13-14-6-11-23-12-7-14/h2-3,8,14-16H,4-7,9-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone?
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 317.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97459003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).