(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid

C16H18F2N2O4 — CID 124682319

IUPAC(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N[C@H](CC(=O)N1CC[C@@H](C(=O)O)C1)c1c(F)cccc1F
InChIInChI=1S/C16H18F2N2O4/c1-9(21)19-13(15-11(17)3-2-4-12(15)18)7-14(22)20-6-5-10(8-20)16(23)24/h2-4,10,13H,5-8H2,1H3,(H,19,21)(H,23,24)/t10-,13-/m1/s1
InChIKeyWHVXEOOXACHDBX-ZWNOBZJWSA-N
MW340.33 g/mol
LogP1.47
Rot. Bonds5

About (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124682319) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124682319
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N[C@H](CC(=O)N1CC[C@@H](C(=O)O)C1)c1c(F)cccc1F
InChIInChI=1S/C16H18F2N2O4/c1-9(21)19-13(15-11(17)3-2-4-12(15)18)7-14(22)20-6-5-10(8-20)16(23)24/h2-4,10,13H,5-8H2,1H3,(H,19,21)(H,23,24)/t10-,13-/m1/s1
InChIKeyWHVXEOOXACHDBX-ZWNOBZJWSA-N
XLogP1.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124682101
3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124682090
N-[(1R)-1-(2,6-difluorophenyl)-3-[(2R)-2-ethylmorpholin-4-yl]-3-oxopropyl]acetamide
CID 95174002
(3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid
CID 126454909
(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514247
(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134805
(3S)-1-[(3R)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134807
N-[1-(2,6-difluorophenyl)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 146084589
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119411136
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084
3-acetamido-3-(2,6-difluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111471088
N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide
CID 11938692

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 124682319) is (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid is CC(=O)N[C@H](CC(=O)N1CC[C@@H](C(=O)O)C1)c1c(F)cccc1F.
What is the InChIKey of (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WHVXEOOXACHDBX-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c1-9(21)19-13(15-11(17)3-2-4-12(15)18)7-14(22)20-6-5-10(8-20)16(23)24/h2-4,10,13H,5-8H2,1H3,(H,19,21)(H,23,24)/t10-,13-/m1/s1.
What are the key properties of (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124682319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).