benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate

C38H47FN2O6 — CID 157137269

IUPACbenzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate
SMILESCCC[C@@H]1CC[C@H](C=O)N1C(=O)OCc1ccccc1.CCC[C@@H]1CC[C@H]([C@H](O)c2cccc(F)c2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H26FNO3.C16H21NO3/c1-2-7-19-12-13-20(21(25)17-10-6-11-18(23)14-17)24(19)22(26)27-15-16-8-4-3-5-9-16;1-2-6-14-9-10-15(11-18)17(14)16(19)20-12-13-7-4-3-5-8-13/h3-6,8-11,14,19-21,25H,2,7,12-13,15H2,1H3;3-5,7-8,11,14-15H,2,6,9-10,12H2,1H3/t19-,20-,21-;14-,15-/m11/s1
InChIKeyAJTNVVAXWMAXNI-FLYGXBFLSA-N
MW646.80 g/mol
LogP7.98
Rot. Bonds11

About benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate

benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate (PubChem CID 157137269) has the molecular formula C38H47FN2O6 and a molecular weight of 646.80 g/mol. Its IUPAC name is benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate
PubChem CID157137269
Molecular FormulaC38H47FN2O6
Molecular Weight646.80 g/mol
Exact Mass646.34
IUPAC Namebenzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate
SMILESCCC[C@@H]1CC[C@H](C=O)N1C(=O)OCc1ccccc1.CCC[C@@H]1CC[C@H]([C@H](O)c2cccc(F)c2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H26FNO3.C16H21NO3/c1-2-7-19-12-13-20(21(25)17-10-6-11-18(23)14-17)24(19)22(26)27-15-16-8-4-3-5-9-16;1-2-6-14-9-10-15(11-18)17(14)16(19)20-12-13-7-4-3-5-8-13/h3-6,8-11,14,19-21,25H,2,7,12-13,15H2,1H3;3-5,7-8,11,14-15H,2,6,9-10,12H2,1H3/t19-,20-,21-;14-,15-/m11/s1
InChIKeyAJTNVVAXWMAXNI-FLYGXBFLSA-N
XLogP7.98
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid
CID 155074663
2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 10640527
tert-butyl (2R,5R)-2-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate
CID 155694855
tert-butyl (2R,5R)-2-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate
CID 175179250
benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 11493240
benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90117399
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate
CID 71507060
benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 102048859
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 159025336

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate (CID 157137269) is benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate is CCC[C@@H]1CC[C@H](C=O)N1C(=O)OCc1ccccc1.CCC[C@@H]1CC[C@H]([C@H](O)c2cccc(F)c2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate?
The InChIKey is AJTNVVAXWMAXNI-FLYGXBFLSA-N. The full InChI is InChI=1S/C22H26FNO3.C16H21NO3/c1-2-7-19-12-13-20(21(25)17-10-6-11-18(23)14-17)24(19)22(26)27-15-16-8-4-3-5-9-16;1-2-6-14-9-10-15(11-18)17(14)16(19)20-12-13-7-4-3-5-8-13/h3-6,8-11,14,19-21,25H,2,7,12-13,15H2,1H3;3-5,7-8,11,14-15H,2,6,9-10,12H2,1H3/t19-,20-,21-;14-,15-/m11/s1.
What are the key properties of benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate?
benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate has a molecular weight of 646.80 g/mol, XLogP of 7.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate is sourced from PubChem (CID 157137269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).