(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid

C28H29FN2O4 — CID 138374623

IUPAC(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
SMILESCN(CCOc1ccccc1F)[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H29FN2O4/c1-30(16-17-35-25-15-9-8-14-23(25)29)22-18-24(28(33)34)31(19-22)27(32)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,24,26H,16-19H2,1H3,(H,33,34)/t22-,24-/m0/s1
InChIKeyXZGFVHNFFXJNTG-UPVQGACJSA-N
MW476.55 g/mol
LogP4.02
Rot. Bonds9

About (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid

(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid (PubChem CID 138374623) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
PubChem CID138374623
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
SMILESCN(CCOc1ccccc1F)[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H29FN2O4/c1-30(16-17-35-25-15-9-8-14-23(25)29)22-18-24(28(33)34)31(19-22)27(32)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,24,26H,16-19H2,1H3,(H,33,34)/t22-,24-/m0/s1
InChIKeyXZGFVHNFFXJNTG-UPVQGACJSA-N
XLogP4.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid;(2S,4R)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid
CID 159138030
methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
CID 123610016
1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356873
(2S,4S)-1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712835
(2R,4R)-1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000234
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
CID 146676243
3-[3-(2-fluorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172227
4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 121485639
4-(2-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
CID 2935506
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid
CID 118275035

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid (CID 138374623) is (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid is CN(CCOc1ccccc1F)[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is XZGFVHNFFXJNTG-UPVQGACJSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-30(16-17-35-25-15-9-8-14-23(25)29)22-18-24(28(33)34)31(19-22)27(32)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,24,26H,16-19H2,1H3,(H,33,34)/t22-,24-/m0/s1.
What are the key properties of (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138374623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).