[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate

C33H40FNO4 — CID 144996052

IUPAC[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate
SMILESO=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CCCC1.O=COCc1ccccc1
InChIInChI=1S/C25H32FNO2.C8H8O2/c26-22-11-23(29-15-25-12-16-7-17(13-25)9-18(8-16)14-25)20(19-3-4-19)10-21(22)24(28)27-5-1-2-6-27;9-7-10-6-8-4-2-1-3-5-8/h10-11,16-19H,1-9,12-15H2;1-5,7H,6H2
InChIKeySAUJMTSAXMSSNK-UHFFFAOYSA-N
MW533.68 g/mol
LogP6.89
Rot. Bonds8

About [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate

[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate (PubChem CID 144996052) has the molecular formula C33H40FNO4 and a molecular weight of 533.68 g/mol. Its IUPAC name is [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate.

Molecular Properties

Compound Name[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate
PubChem CID144996052
Molecular FormulaC33H40FNO4
Molecular Weight533.68 g/mol
Exact Mass533.29
IUPAC Name[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate
SMILESO=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CCCC1.O=COCc1ccccc1
InChIInChI=1S/C25H32FNO2.C8H8O2/c26-22-11-23(29-15-25-12-16-7-17(13-25)9-18(8-16)14-25)20(19-3-4-19)10-21(22)24(28)27-5-1-2-6-27;9-7-10-6-8-4-2-1-3-5-8/h10-11,16-19H,1-9,12-15H2;1-5,7H,6H2
InChIKeySAUJMTSAXMSSNK-UHFFFAOYSA-N
XLogP6.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone
CID 138700159
3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid
CID 137458173
(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
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid
CID 138699554
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699943
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate?
The IUPAC name of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate (CID 144996052) is [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate.
What is the SMILES notation for [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate?
The canonical SMILES for [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate is O=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CCCC1.O=COCc1ccccc1.
What is the InChIKey of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate?
The InChIKey is SAUJMTSAXMSSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO2.C8H8O2/c26-22-11-23(29-15-25-12-16-7-17(13-25)9-18(8-16)14-25)20(19-3-4-19)10-21(22)24(28)27-5-1-2-6-27;9-7-10-6-8-4-2-1-3-5-8/h10-11,16-19H,1-9,12-15H2;1-5,7H,6H2.
What are the key properties of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate?
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate has a molecular weight of 533.68 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate is sourced from PubChem (CID 144996052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).