(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C17H20N2O5 — CID 95721951

IUPAC(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NC[C@@]2(CCCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)O1
InChIInChI=1S/C17H20N2O5/c20-15(9-12-2-3-13-14(8-12)23-11-22-13)19-6-1-4-17(5-7-19)10-18-16(21)24-17/h2-3,8H,1,4-7,9-11H2,(H,18,21)/t17-/m0/s1
InChIKeyIVJWPATZVJWXRZ-KRWDZBQOSA-N
MW332.36 g/mol
LogP1.45
Rot. Bonds2

About (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95721951) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95721951
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NC[C@@]2(CCCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)O1
InChIInChI=1S/C17H20N2O5/c20-15(9-12-2-3-13-14(8-12)23-11-22-13)19-6-1-4-17(5-7-19)10-18-16(21)24-17/h2-3,8H,1,4-7,9-11H2,(H,18,21)/t17-/m0/s1
InChIKeyIVJWPATZVJWXRZ-KRWDZBQOSA-N
XLogP1.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-9-(2-pyridin-3-ylacetyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95714313
(5R)-9-[2-(3,4-dichlorophenyl)acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95713114
8-[2-(4-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668791
2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
8-[2-(3-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668843
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72863629
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypiperidin-4-yl]acetate
CID 21300891
1'-[2-(1,3-benzodioxol-5-yl)acetyl]spiro[1H-indole-3,3'-piperidine]-2-one
CID 56917233
8-[2-(2-methylphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668836
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95721951) is (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1NC[C@@]2(CCCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)O1.
What is the InChIKey of (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is IVJWPATZVJWXRZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-15(9-12-2-3-13-14(8-12)23-11-22-13)19-6-1-4-17(5-7-19)10-18-16(21)24-17/h2-3,8H,1,4-7,9-11H2,(H,18,21)/t17-/m0/s1.
What are the key properties of (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 332.36 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95721951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).