lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate

C17H19LiN2O4 — CID 140838146

IUPAClithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESO=C([O-])[C@H]1CC(=O)N(c2ccc(CN3CC4(COC4)C3)cc2)C1.[Li+]
InChIInChI=1S/C17H20N2O4.Li/c20-15-5-13(16(21)22)7-19(15)14-3-1-12(2-4-14)6-18-8-17(9-18)10-23-11-17;/h1-4,13H,5-11H2,(H,21,22);/q;+1/p-1/t13-;/m0./s1
InChIKeyDOQWYGKQOQQHKQ-ZOWNYOTGSA-M
MW322.29 g/mol
LogP-3.37
Rot. Bonds4

About lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate

lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 140838146) has the molecular formula C17H19LiN2O4 and a molecular weight of 322.29 g/mol. Its IUPAC name is lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namelithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID140838146
Molecular FormulaC17H19LiN2O4
Molecular Weight322.29 g/mol
Exact Mass322.15
IUPAC Namelithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESO=C([O-])[C@H]1CC(=O)N(c2ccc(CN3CC4(COC4)C3)cc2)C1.[Li+]
InChIInChI=1S/C17H20N2O4.Li/c20-15-5-13(16(21)22)7-19(15)14-3-1-12(2-4-14)6-18-8-17(9-18)10-23-11-17;/h1-4,13H,5-11H2,(H,21,22);/q;+1/p-1/t13-;/m0./s1
InChIKeyDOQWYGKQOQQHKQ-ZOWNYOTGSA-M
XLogP-3.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 5-3.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94077375
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 122445933
1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 141499109
(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6935573
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928
(3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2376773
1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 162314689
(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate
CID 6936682
N-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108730965
(3R)-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6945519
5-oxo-1-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 168698340

Frequently Asked Questions

What is the IUPAC name of lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 140838146) is lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate is O=C([O-])[C@H]1CC(=O)N(c2ccc(CN3CC4(COC4)C3)cc2)C1.[Li+].
What is the InChIKey of lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DOQWYGKQOQQHKQ-ZOWNYOTGSA-M. The full InChI is InChI=1S/C17H20N2O4.Li/c20-15-5-13(16(21)22)7-19(15)14-3-1-12(2-4-14)6-18-8-17(9-18)10-23-11-17;/h1-4,13H,5-11H2,(H,21,22);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 322.29 g/mol, XLogP of -3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3S)-1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 140838146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).