acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C20H27ClN2O5 — CID 171321941

IUPACacetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(=O)O.CC1(C)COc2c(CN3C[C@H]4COC[C@@H](C3)C(=O)N4)cc(Cl)cc21
InChIInChI=1S/C18H23ClN2O3.C2H4O2/c1-18(2)10-24-16-11(3-13(19)4-15(16)18)5-21-6-12-8-23-9-14(7-21)20-17(12)22;1-2(3)4/h3-4,12,14H,5-10H2,1-2H3,(H,20,22);1H3,(H,3,4)/t12-,14+;/m1./s1
InChIKeyPSLAZWSNWXNUKN-OJMBIDBESA-N
MW410.90 g/mol
LogP2.05
Rot. Bonds2

About acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 171321941) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Nameacetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID171321941
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Nameacetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(=O)O.CC1(C)COc2c(CN3C[C@H]4COC[C@@H](C3)C(=O)N4)cc(Cl)cc21
InChIInChI=1S/C18H23ClN2O3.C2H4O2/c1-18(2)10-24-16-11(3-13(19)4-15(16)18)5-21-6-12-8-23-9-14(7-21)20-17(12)22;1-2(3)4/h3-4,12,14H,5-10H2,1-2H3,(H,20,22);1H3,(H,3,4)/t12-,14+;/m1./s1
InChIKeyPSLAZWSNWXNUKN-OJMBIDBESA-N
XLogP2.05
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Related Compounds

(1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135111168
3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 154816218
(1S,5R)-7-[(2,4,6-trimethylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135095847
(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135104810
(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135094383
(1R,2S,3R,4R)-6-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155502064
(1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135093304
(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135116512
(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135110178
(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135099797
(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091806
(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135105029

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 171321941) is acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CC(=O)O.CC1(C)COc2c(CN3C[C@H]4COC[C@@H](C3)C(=O)N4)cc(Cl)cc21.
What is the InChIKey of acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is PSLAZWSNWXNUKN-OJMBIDBESA-N. The full InChI is InChI=1S/C18H23ClN2O3.C2H4O2/c1-18(2)10-24-16-11(3-13(19)4-15(16)18)5-21-6-12-8-23-9-14(7-21)20-17(12)22;1-2(3)4/h3-4,12,14H,5-10H2,1-2H3,(H,20,22);1H3,(H,3,4)/t12-,14+;/m1./s1.
What are the key properties of acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 410.90 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 171321941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).