1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine

C21H28FNO2 — CID 58772440

IUPAC1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine
SMILESCOc1ccc(F)cc1C1(OC)CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C21H28FNO2/c1-24-20-6-5-18(22)13-19(20)21(25-2)7-9-23(10-8-21)14-17-12-15-3-4-16(17)11-15/h3-6,13,15-17H,7-12,14H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyCEPHXHKHXPFMKS-YESZJQIVSA-N
MW345.46 g/mol
LogP3.98
Rot. Bonds5

About 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine (PubChem CID 58772440) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine.

Molecular Properties

Compound Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine
PubChem CID58772440
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine
SMILESCOc1ccc(F)cc1C1(OC)CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C21H28FNO2/c1-24-20-6-5-18(22)13-19(20)21(25-2)7-9-23(10-8-21)14-17-12-15-3-4-16(17)11-15/h3-6,13,15-17H,7-12,14H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyCEPHXHKHXPFMKS-YESZJQIVSA-N
XLogP3.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.98
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

1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
CID 11551716
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 11880680
1'-[[(2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluoro-1-propylspiro[2H-indole-3,4'-piperidine];molecular hydrogen
CID 158741747
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 2880198
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-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 11897034
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 11893055
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
CID 11863963
4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
CID 159896179
1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 7111600
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 787049
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine?
The IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine (CID 58772440) is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine.
What is the SMILES notation for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine?
The canonical SMILES for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine is COc1ccc(F)cc1C1(OC)CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine?
The InChIKey is CEPHXHKHXPFMKS-YESZJQIVSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-24-20-6-5-18(22)13-19(20)21(25-2)7-9-23(10-8-21)14-17-12-15-3-4-16(17)11-15/h3-6,13,15-17H,7-12,14H2,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine?
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine has a molecular weight of 345.46 g/mol, XLogP of 3.98, 5 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]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine is sourced from PubChem (CID 58772440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).