1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid

C17H22F3NO3 — CID 119354640

IUPAC1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)C1
InChIInChI=1S/C17H22F3NO3/c18-17(19,20)16-6-10-3-11(7-16)5-15(4-10,9-16)14(24)21-2-1-12(8-21)13(22)23/h10-12H,1-9H2,(H,22,23)
InChIKeyNLFLUEFMRPEPPQ-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.07
Rot. Bonds2

About 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid

1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354640) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119354640
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)C1
InChIInChI=1S/C17H22F3NO3/c18-17(19,20)16-6-10-3-11(7-16)5-15(4-10,9-16)14(24)21-2-1-12(8-21)13(22)23/h10-12H,1-9H2,(H,22,23)
InChIKeyNLFLUEFMRPEPPQ-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid
CID 119350268
1-(2,2,3,3-tetrafluoropropanoyl)pyrrolidine-3-carboxylic acid
CID 103803979
1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carboxylic acid
CID 175285784
1-adamantyl-(3-ethyl-4-hydroxypiperidin-1-yl)methanone
CID 114509932
pyrrolidine-1,3-dicarboxylic acid
CID 22258620
1-adamantyl(azepan-1-yl)methanone
CID 2838808
1-(2-cyclopropylacetyl)pyrrolidine-3-carboxylic acid
CID 63007289
1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide
CID 134041991
azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone
CID 98460118
1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414910
1-adamantyl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805518

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid (CID 119354640) is 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NLFLUEFMRPEPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c18-17(19,20)16-6-10-3-11(7-16)5-15(4-10,9-16)14(24)21-2-1-12(8-21)13(22)23/h10-12H,1-9H2,(H,22,23).
What are the key properties of 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid?
1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).