2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone

C20H27ClN2O3 — CID 124785582

IUPAC2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(CO[C@H]1CCOC2(C1)CN(Cc1ccccc1Cl)C2)N1CCCC1
InChIInChI=1S/C20H27ClN2O3/c21-18-6-2-1-5-16(18)12-22-14-20(15-22)11-17(7-10-26-20)25-13-19(24)23-8-3-4-9-23/h1-2,5-6,17H,3-4,7-15H2/t17-/m0/s1
InChIKeyDIEKMJWGCRDWHJ-KRWDZBQOSA-N
MW378.90 g/mol
LogP2.71
Rot. Bonds5

About 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 124785582) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID124785582
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(CO[C@H]1CCOC2(C1)CN(Cc1ccccc1Cl)C2)N1CCCC1
InChIInChI=1S/C20H27ClN2O3/c21-18-6-2-1-5-16(18)12-22-14-20(15-22)11-17(7-10-26-20)25-13-19(24)23-8-3-4-9-23/h1-2,5-6,17H,3-4,7-15H2/t17-/m0/s1
InChIKeyDIEKMJWGCRDWHJ-KRWDZBQOSA-N
XLogP2.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124813090
2-[[2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 131650208
2-[[2-[(6-methyl-2-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 133145049
2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155840227
2-[[(8R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124807095
3-[8-(2-oxo-2-pyrrolidin-1-ylethoxy)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile
CID 131692647
1-pyrrolidin-1-yl-2-[[(8S)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]ethanone
CID 124785948
(8S)-8-ethoxy-2-[(2-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonane
CID 124818022
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 131647628
2-[[(8R)-2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide
CID 124809200
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900655
(5S,9S)-2-[(2-chlorophenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124806617

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 124785582) is 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone is O=C(CO[C@H]1CCOC2(C1)CN(Cc1ccccc1Cl)C2)N1CCCC1.
What is the InChIKey of 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is DIEKMJWGCRDWHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c21-18-6-2-1-5-16(18)12-22-14-20(15-22)11-17(7-10-26-20)25-13-19(24)23-8-3-4-9-23/h1-2,5-6,17H,3-4,7-15H2/t17-/m0/s1.
What are the key properties of 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 378.90 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124785582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).