lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate

C21H21F2LiN2O3 — CID 71186631

IUPAClithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
SMILESC[C@H](NC(=O)C1CCCN1Cc1ccc(F)c(F)c1)c1ccc(C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C21H22F2N2O3.Li/c1-13(15-5-7-16(8-6-15)21(27)28)24-20(26)19-3-2-10-25(19)12-14-4-9-17(22)18(23)11-14;/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,24,26)(H,27,28);/q;+1/p-1/t13-,19?;/m0./s1
InChIKeyZFUOMKBFRJPFOZ-VMZFVTBHSA-M
MW394.35 g/mol
LogP-0.83
Rot. Bonds6

About lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate

lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate (PubChem CID 71186631) has the molecular formula C21H21F2LiN2O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namelithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
PubChem CID71186631
Molecular FormulaC21H21F2LiN2O3
Molecular Weight394.35 g/mol
Exact Mass394.17
IUPAC Namelithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
SMILESC[C@H](NC(=O)C1CCCN1Cc1ccc(F)c(F)c1)c1ccc(C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C21H22F2N2O3.Li/c1-13(15-5-7-16(8-6-15)21(27)28)24-20(26)19-3-2-10-25(19)12-14-4-9-17(22)18(23)11-14;/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,24,26)(H,27,28);/q;+1/p-1/t13-,19?;/m0./s1
InChIKeyZFUOMKBFRJPFOZ-VMZFVTBHSA-M
XLogP-0.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate (CID 71186631) is lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate is C[C@H](NC(=O)C1CCCN1Cc1ccc(F)c(F)c1)c1ccc(C(=O)[O-])cc1.[Li+].
What is the InChIKey of lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is ZFUOMKBFRJPFOZ-VMZFVTBHSA-M. The full InChI is InChI=1S/C21H22F2N2O3.Li/c1-13(15-5-7-16(8-6-15)21(27)28)24-20(26)19-3-2-10-25(19)12-14-4-9-17(22)18(23)11-14;/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,24,26)(H,27,28);/q;+1/p-1/t13-,19?;/m0./s1.
What are the key properties of lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 394.35 g/mol, XLogP of -0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 71186631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).