1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one

C18H30N2O3 — CID 124792299

IUPAC1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1CCO[C@@]2(CCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C18H30N2O3/c21-17-2-1-7-20(17)16-5-11-23-18(12-16)6-8-19(14-18)13-15-3-9-22-10-4-15/h15-16H,1-14H2/t16-,18-/m0/s1
InChIKeyHUEQJHZWVUXFSI-WMZOPIPTSA-N
MW322.45 g/mol
LogP1.66
Rot. Bonds3

About 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one

1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one (PubChem CID 124792299) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
PubChem CID124792299
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1CCO[C@@]2(CCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C18H30N2O3/c21-17-2-1-7-20(17)16-5-11-23-18(12-16)6-8-19(14-18)13-15-3-9-22-10-4-15/h15-16H,1-14H2/t16-,18-/m0/s1
InChIKeyHUEQJHZWVUXFSI-WMZOPIPTSA-N
XLogP1.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one (CID 124792299) is 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one is O=C1CCCN1[C@H]1CCO[C@@]2(CCN(CC3CCOCC3)C2)C1.
What is the InChIKey of 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
The InChIKey is HUEQJHZWVUXFSI-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H30N2O3/c21-17-2-1-7-20(17)16-5-11-23-18(12-16)6-8-19(14-18)13-15-3-9-22-10-4-15/h15-16H,1-14H2/t16-,18-/m0/s1.
What are the key properties of 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one has a molecular weight of 322.45 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one is sourced from PubChem (CID 124792299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).