1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C19H27F3N2O6 — CID 118797563

IUPAC1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H26N2O4.C2HF3O2/c20-14(19-3-1-2-13(19)15(21)22)9-18-16-5-11-4-12(6-16)8-17(23,7-11)10-16;3-2(4,5)1(6)7/h11-13,18,23H,1-10H2,(H,21,22);(H,6,7)
InChIKeyZYSYESQESYWANO-UHFFFAOYSA-N
MW436.43 g/mol
LogP1.37
Rot. Bonds4

About 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118797563) has the molecular formula C19H27F3N2O6 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118797563
Molecular FormulaC19H27F3N2O6
Molecular Weight436.43 g/mol
Exact Mass436.18
IUPAC Name1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H26N2O4.C2HF3O2/c20-14(19-3-1-2-13(19)15(21)22)9-18-16-5-11-4-12(6-16)8-17(23,7-11)10-16;3-2(4,5)1(6)7/h11-13,18,23H,1-10H2,(H,21,22);(H,6,7)
InChIKeyZYSYESQESYWANO-UHFFFAOYSA-N
XLogP1.37
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 71752940
2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone
CID 66546917
1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11495120
(2S)-1-[2-(cyclopropylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 61174194
(2S)-N-(3-hydroxy-1-adamantyl)-1-methylpyrrolidine-2-carboxamide
CID 131914978
N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide
CID 70829805
N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
CID 163651152
1-[2-(cyclopropylmethylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 61157492
(2S)-1-[2-[(3-ethylsulfanyl-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 175972282
2-(1-adamantylamino)-1-[2-(3-methyl-1,2,4-oxadiazole-5-carbonyl)pyrrolidin-1-yl]ethanone
CID 11462914
(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 174235978
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118797563) is 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZYSYESQESYWANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4.C2HF3O2/c20-14(19-3-1-2-13(19)15(21)22)9-18-16-5-11-4-12(6-16)8-17(23,7-11)10-16;3-2(4,5)1(6)7/h11-13,18,23H,1-10H2,(H,21,22);(H,6,7).
What are the key properties of 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 436.43 g/mol, XLogP of 1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118797563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).