5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H28N2O — CID 102848065

IUPAC5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC1CCC2(CC1)CCC(CN1CC3CNCC3C1)O2
InChIInChI=1S/C16H28N2O/c1-2-5-16(6-3-1)7-4-15(19-16)12-18-10-13-8-17-9-14(13)11-18/h13-15,17H,1-12H2
InChIKeyCZHQFAKRPBCMKH-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.02
Rot. Bonds2

About 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 102848065) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID102848065
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC1CCC2(CC1)CCC(CN1CC3CNCC3C1)O2
InChIInChI=1S/C16H28N2O/c1-2-5-16(6-3-1)7-4-15(19-16)12-18-10-13-8-17-9-14(13)11-18/h13-15,17H,1-12H2
InChIKeyCZHQFAKRPBCMKH-UHFFFAOYSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 102848065) is 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is C1CCC2(CC1)CCC(CN1CC3CNCC3C1)O2.
What is the InChIKey of 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CZHQFAKRPBCMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-2-5-16(6-3-1)7-4-15(19-16)12-18-10-13-8-17-9-14(13)11-18/h13-15,17H,1-12H2.
What are the key properties of 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 264.41 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 102848065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).