1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one

C20H22ClNO2 — CID 158320461

IUPAC1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H22ClNO2/c21-16-3-4-18-17(11-16)19(23)24-20(18)5-7-22(8-6-20)12-15-10-13-1-2-14(15)9-13/h1-4,11,13-15H,5-10,12H2/t13-,14-,15+/m0/s1
InChIKeyGOTYWGOUGOXPSO-SOUVJXGZSA-N
MW343.85 g/mol
LogP4.01
Rot. Bonds2

About 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 158320461) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID158320461
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H22ClNO2/c21-16-3-4-18-17(11-16)19(23)24-20(18)5-7-22(8-6-20)12-15-10-13-1-2-14(15)9-13/h1-4,11,13-15H,5-10,12H2/t13-,14-,15+/m0/s1
InChIKeyGOTYWGOUGOXPSO-SOUVJXGZSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1'-methylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 67962414
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid
CID 17384916
1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide
CID 123563979
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 139403732
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol
CID 124525512
1-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]pyrrolidin-2-one
CID 59433068
(1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine
CID 58815630
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine
CID 7180040
1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
CID 11551716
1-[1'-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one
CID 59614262
1-(2-bicyclo[2.2.1]heptanyl)-4-(3-chlorophenyl)piperazine;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-fluorophenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-chlorophenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-fluorophenyl)piperazine
CID 159751711
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine
CID 58772440

Frequently Asked Questions

What is the IUPAC name of 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one (CID 158320461) is 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is GOTYWGOUGOXPSO-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H22ClNO2/c21-16-3-4-18-17(11-16)19(23)24-20(18)5-7-22(8-6-20)12-15-10-13-1-2-14(15)9-13/h1-4,11,13-15H,5-10,12H2/t13-,14-,15+/m0/s1.
What are the key properties of 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 343.85 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 158320461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).