(5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one

C16H24N2O2 — CID 95720611

IUPAC(5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CC[C@@]2(CCCO2)CCN1CCCn1cccc1
InChIInChI=1S/C16H24N2O2/c19-15-5-7-16(6-3-14-20-16)8-13-18(15)12-4-11-17-9-1-2-10-17/h1-2,9-10H,3-8,11-14H2/t16-/m0/s1
InChIKeyFCOKMPYXSJXOQT-INIZCTEOSA-N
MW276.38 g/mol
LogP2.44
Rot. Bonds4

About (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one

(5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 95720611) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name(5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID95720611
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CC[C@@]2(CCCO2)CCN1CCCn1cccc1
InChIInChI=1S/C16H24N2O2/c19-15-5-7-16(6-3-14-20-16)8-13-18(15)12-4-11-17-9-1-2-10-17/h1-2,9-10H,3-8,11-14H2/t16-/m0/s1
InChIKeyFCOKMPYXSJXOQT-INIZCTEOSA-N
XLogP2.44
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 95720611) is (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one is O=C1CC[C@@]2(CCCO2)CCN1CCCn1cccc1.
What is the InChIKey of (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is FCOKMPYXSJXOQT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O2/c19-15-5-7-16(6-3-14-20-16)8-13-18(15)12-4-11-17-9-1-2-10-17/h1-2,9-10H,3-8,11-14H2/t16-/m0/s1.
What are the key properties of (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one?
(5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 276.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(3-pyrrol-1-ylpropyl)-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 95720611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).