(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C19H25N3O4 — CID 95895034

IUPAC(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESO=C1NC[C@]2(CCCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)O1
InChIInChI=1S/C19H25N3O4/c23-18-20-11-19(26-18)6-1-7-22(12-19)14-4-8-21(9-5-14)15-2-3-16-17(10-15)25-13-24-16/h2-3,10,14H,1,4-9,11-13H2,(H,20,23)/t19-/m0/s1
InChIKeyGNVYOBUWCUGASV-IBGZPJMESA-N
MW359.43 g/mol
LogP1.96
Rot. Bonds2

About (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 95895034) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID95895034
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESO=C1NC[C@]2(CCCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)O1
InChIInChI=1S/C19H25N3O4/c23-18-20-11-19(26-18)6-1-7-22(12-19)14-4-8-21(9-5-14)15-2-3-16-17(10-15)25-13-24-16/h2-3,10,14H,1,4-9,11-13H2,(H,20,23)/t19-/m0/s1
InChIKeyGNVYOBUWCUGASV-IBGZPJMESA-N
XLogP1.96
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 95895034) is (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is O=C1NC[C@]2(CCCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)O1.
What is the InChIKey of (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is GNVYOBUWCUGASV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25N3O4/c23-18-20-11-19(26-18)6-1-7-22(12-19)14-4-8-21(9-5-14)15-2-3-16-17(10-15)25-13-24-16/h2-3,10,14H,1,4-9,11-13H2,(H,20,23)/t19-/m0/s1.
What are the key properties of (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 359.43 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 95895034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).