2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

C20H27NO2 — CID 98785615

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H27NO2/c1-23-18-8-6-15(7-9-18)19-3-2-10-21(19)20(22)13-17-12-14-4-5-16(17)11-14/h6-9,14,16-17,19H,2-5,10-13H2,1H3/t14-,16-,17+,19-/m0/s1
InChIKeySVVAMOLHOWXEKZ-RMRDIRSESA-N
MW313.44 g/mol
LogP4.18
Rot. Bonds4

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 98785615) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID98785615
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H27NO2/c1-23-18-8-6-15(7-9-18)19-3-2-10-21(19)20(22)13-17-12-14-4-5-16(17)11-14/h6-9,14,16-17,19H,2-5,10-13H2,1H3/t14-,16-,17+,19-/m0/s1
InChIKeySVVAMOLHOWXEKZ-RMRDIRSESA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 98785613
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
2-(1-hydroxycyclohexyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 111432185
1-adamantyl-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51856452
2-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]acetic acid
CID 61327670
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 42919745
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
5-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 124687464
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 98785615) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc([C@@H]2CCCN2C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SVVAMOLHOWXEKZ-RMRDIRSESA-N. The full InChI is InChI=1S/C20H27NO2/c1-23-18-8-6-15(7-9-18)19-3-2-10-21(19)20(22)13-17-12-14-4-5-16(17)11-14/h6-9,14,16-17,19H,2-5,10-13H2,1H3/t14-,16-,17+,19-/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 313.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 98785615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).