lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate

C17H25LiN2O4 — CID 71752940

IUPAClithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.[Li+]
InChIInChI=1S/C17H26N2O4.Li/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;/h11-13,18,23H,1-10H2,(H,21,22);/q;+1/p-1/t11-,12+,13-,16?,17?;/m0./s1
InChIKeyBEOLPNQOPQSVHF-HAVNFRMRSA-M
MW328.34 g/mol
LogP-3.60
Rot. Bonds4

About lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate

lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 71752940) has the molecular formula C17H25LiN2O4 and a molecular weight of 328.34 g/mol. Its IUPAC name is lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namelithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID71752940
Molecular FormulaC17H25LiN2O4
Molecular Weight328.34 g/mol
Exact Mass328.20
IUPAC Namelithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.[Li+]
InChIInChI=1S/C17H26N2O4.Li/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;/h11-13,18,23H,1-10H2,(H,21,22);/q;+1/p-1/t11-,12+,13-,16?,17?;/m0./s1
InChIKeyBEOLPNQOPQSVHF-HAVNFRMRSA-M
XLogP-3.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 5-3.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118797563
2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone
CID 66546917
lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate
CID 175969856
1-(diaminomethylidene)guanidine;(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11495120
N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide
CID 70829805
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119
2-cyano-1-[2-[[3-(sulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 73004552
(2S)-N-(3-hydroxy-1-adamantyl)-1-methylpyrrolidine-2-carboxamide
CID 131914978
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
(2S)-1-[2-[(3-ethylsulfanyl-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 175972282
(2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile
CID 25070086

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 71752940) is lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate is O=C([O-])[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.[Li+].
What is the InChIKey of lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is BEOLPNQOPQSVHF-HAVNFRMRSA-M. The full InChI is InChI=1S/C17H26N2O4.Li/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;/h11-13,18,23H,1-10H2,(H,21,22);/q;+1/p-1/t11-,12+,13-,16?,17?;/m0./s1.
What are the key properties of lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate?
lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 328.34 g/mol, XLogP of -3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71752940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).