[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone

C27H34FNO2 — CID 138700159

IUPAC[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone
SMILESC=C[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIInChI=1S/C27H34FNO2/c1-2-17-5-6-29(15-17)26(30)23-10-22(21-3-4-21)25(11-24(23)28)31-16-27-12-18-7-19(13-27)9-20(8-18)14-27/h2,10-11,17-21H,1,3-9,12-16H2/t17-,18?,19?,20?,27?/m0/s1
InChIKeySUDHOIVGCMCOGR-AWYKWWOESA-N
MW423.57 g/mol
LogP5.95
Rot. Bonds6

About [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone

[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone (PubChem CID 138700159) has the molecular formula C27H34FNO2 and a molecular weight of 423.57 g/mol. Its IUPAC name is [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone
PubChem CID138700159
Molecular FormulaC27H34FNO2
Molecular Weight423.57 g/mol
Exact Mass423.26
IUPAC Name[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone
SMILESC=C[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIInChI=1S/C27H34FNO2/c1-2-17-5-6-29(15-17)26(30)23-10-22(21-3-4-21)25(11-24(23)28)31-16-27-12-18-7-19(13-27)9-20(8-18)14-27/h2,10-11,17-21H,1,3-9,12-16H2/t17-,18?,19?,20?,27?/m0/s1
InChIKeySUDHOIVGCMCOGR-AWYKWWOESA-N
XLogP5.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid
CID 137458173
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699943
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidin-2-one
CID 130184715
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate
CID 144996052
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone (CID 138700159) is [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone is C=C[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1.
What is the InChIKey of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone?
The InChIKey is SUDHOIVGCMCOGR-AWYKWWOESA-N. The full InChI is InChI=1S/C27H34FNO2/c1-2-17-5-6-29(15-17)26(30)23-10-22(21-3-4-21)25(11-24(23)28)31-16-27-12-18-7-19(13-27)9-20(8-18)14-27/h2,10-11,17-21H,1,3-9,12-16H2/t17-,18?,19?,20?,27?/m0/s1.
What are the key properties of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone?
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone has a molecular weight of 423.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 138700159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).