[(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate

C19H22ClNO5 — CID 175665032

IUPAC[(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(CCCN2C(=O)CCl)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22ClNO5/c1-12(22)26-15-5-7-19(6-2-8-21(19)17(23)10-20)18(15)13-3-4-14-16(9-13)25-11-24-14/h3-4,9,15,18H,2,5-8,10-11H2,1H3/t15-,18-,19-/m0/s1
InChIKeyCAMVJTNMHWLXSH-SNRMKQJTSA-N
MW379.84 g/mol
LogP2.82
Rot. Bonds3

About [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate

[(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate (PubChem CID 175665032) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate.

Molecular Properties

Compound Name[(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate
PubChem CID175665032
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC Name[(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(CCCN2C(=O)CCl)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22ClNO5/c1-12(22)26-15-5-7-19(6-2-8-21(19)17(23)10-20)18(15)13-3-4-14-16(9-13)25-11-24-14/h3-4,9,15,18H,2,5-8,10-11H2,1H3/t15-,18-,19-/m0/s1
InChIKeyCAMVJTNMHWLXSH-SNRMKQJTSA-N
XLogP2.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
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CID 15054400
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7365110
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
1-[2-(1,3-benzodioxol-5-yl)acetyl]-9-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162631408
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
1-[2-(1,3-benzodioxol-5-yl)acetyl]-9-propyl-1,9-diazaspiro[4.5]decan-10-one
CID 162629125
[(2R,3S,4R,6R,12R)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-12-yl] acetate
CID 23584538
1-[(1R,3R)-3-acetyl-1-(1,3-benzodioxol-5-yl)-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 59120480
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569466

Frequently Asked Questions

What is the IUPAC name of [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate?
The IUPAC name of [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate (CID 175665032) is [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate.
What is the SMILES notation for [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate?
The canonical SMILES for [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(CCCN2C(=O)CCl)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate?
The InChIKey is CAMVJTNMHWLXSH-SNRMKQJTSA-N. The full InChI is InChI=1S/C19H22ClNO5/c1-12(22)26-15-5-7-19(6-2-8-21(19)17(23)10-20)18(15)13-3-4-14-16(9-13)25-11-24-14/h3-4,9,15,18H,2,5-8,10-11H2,1H3/t15-,18-,19-/m0/s1.
What are the key properties of [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate?
[(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate has a molecular weight of 379.84 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,9R)-9-(1,3-benzodioxol-5-yl)-1-(2-chloroacetyl)-1-azaspiro[4.4]nonan-8-yl] acetate is sourced from PubChem (CID 175665032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).