(2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C21H19FN2O4 — CID 55728476

IUPAC(2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESN#Cc1ccccc1COC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F
InChIInChI=1S/C21H19FN2O4/c22-18-8-4-3-5-14(18)9-20(26)24-12-17(25)10-19(24)21(27)28-13-16-7-2-1-6-15(16)11-23/h1-8,17,19,25H,9-10,12-13H2
InChIKeyCYKIAERHBYNSPS-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.95
Rot. Bonds5

About (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

(2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55728476) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55728476
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name(2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESN#Cc1ccccc1COC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F
InChIInChI=1S/C21H19FN2O4/c22-18-8-4-3-5-14(18)9-20(26)24-12-17(25)10-19(24)21(27)28-13-16-7-2-1-6-15(16)11-23/h1-8,17,19,25H,9-10,12-13H2
InChIKeyCYKIAERHBYNSPS-UHFFFAOYSA-N
XLogP1.95
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl 1-acetyl-2-(2-cyanobenzyl)pyrrolidine-2-carboxylate
CID 46884673
(2S,4S)-4-(benzyloxy)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 89677468
(2S,4R)-4-(benzyloxy)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 89677779
Dibenzyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11783205
N-tert-butoxycarbonyl-trans-4-hydroxy-D-proline diphenylmethyl ester
CID 10548832
(2S,4R)-4-hydroxy-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 12941210
n-Boc-cis-4-hydroxy-d-proline diphenylmethyl ester
CID 139879009
Benzyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71895344
(2S)-4-(3-fluorophenyl)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 53746154
(2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-1-(tert-butoxycarbonyl)-3-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 86627403
dibenzyl (2R,3R,4R)-3-fluoro-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
CID 90020370
Dibenzyl 3-fluoro-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
CID 90020543

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 55728476) is (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is N#Cc1ccccc1COC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F.
What is the InChIKey of (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CYKIAERHBYNSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c22-18-8-4-3-5-14(18)9-20(26)24-12-17(25)10-19(24)21(27)28-13-16-7-2-1-6-15(16)11-23/h1-8,17,19,25H,9-10,12-13H2.
What are the key properties of (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
(2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55728476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).