(2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid

C21H18F2N2O5 — CID 163226671

IUPAC(2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC(=C(F)F)C[C@H]1C(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H18F2N2O5/c22-19(23)14-10-17(21(28)29)25(12-14)18(26)11-24-20(27)13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,24,27)(H,28,29)/t17-/m0/s1
InChIKeyWVAFBDOOUNCRAW-KRWDZBQOSA-N
MW416.38 g/mol
LogP3.04
Rot. Bonds6

About (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 163226671) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID163226671
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC Name(2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC(=C(F)F)C[C@H]1C(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H18F2N2O5/c22-19(23)14-10-17(21(28)29)25(12-14)18(26)11-24-20(27)13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,24,27)(H,28,29)/t17-/m0/s1
InChIKeyWVAFBDOOUNCRAW-KRWDZBQOSA-N
XLogP3.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175438606
4-phenoxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175438650
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
N-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-4-phenoxybenzamide
CID 30580744
4-cyclopropyloxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 175926869
N-[2-(4-chloropiperazin-1-yl)-2-oxoethyl]-4-phenoxybenzamide
CID 88975994
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-phenoxybenzamide
CID 27671405
2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517760
7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 175689140
5-oxo-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 175926864
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-phenoxybenzoyl)amino]acetate
CID 8790353
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 8790284

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid (CID 163226671) is (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid is O=C(NCC(=O)N1CC(=C(F)F)C[C@H]1C(=O)O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WVAFBDOOUNCRAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c22-19(23)14-10-17(21(28)29)25(12-14)18(26)11-24-20(27)13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,24,27)(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 416.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163226671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).