(2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid

C33H41FN2O5Si — CID 66700300

IUPAC(2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C(N)=O)C(Cc2ccccc2)C[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)O
InChIInChI=1S/C33H41FN2O5Si/c1-32(2,3)42(4,5)41-22-33(30(35)37)26(19-23-11-7-6-8-12-23)20-29(36(33)31(38)39)24-15-17-27(18-16-24)40-21-25-13-9-10-14-28(25)34/h6-18,26,29H,19-22H2,1-5H3,(H2,35,37)(H,38,39)/t26?,29-,33+/m1/s1
InChIKeyHKVURMFLPQBTMR-AECZBJNFSA-N
MW592.78 g/mol
LogP6.93
Rot. Bonds10

About (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid

(2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 66700300) has the molecular formula C33H41FN2O5Si and a molecular weight of 592.78 g/mol. Its IUPAC name is (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid
PubChem CID66700300
Molecular FormulaC33H41FN2O5Si
Molecular Weight592.78 g/mol
Exact Mass592.28
IUPAC Name(2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C(N)=O)C(Cc2ccccc2)C[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)O
InChIInChI=1S/C33H41FN2O5Si/c1-32(2,3)42(4,5)41-22-33(30(35)37)26(19-23-11-7-6-8-12-23)20-29(36(33)31(38)39)24-15-17-27(18-16-24)40-21-25-13-9-10-14-28(25)34/h6-18,26,29H,19-22H2,1-5H3,(H2,35,37)(H,38,39)/t26?,29-,33+/m1/s1
InChIKeyHKVURMFLPQBTMR-AECZBJNFSA-N
XLogP6.93
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140859382
(2S,5R)-tert-Butyl 2-carbamoyl-5-(4-((2-fluorobenzyl)oxy)phenyl)pyrrolidine-1-carboxylate
CID 59164846
(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxamide
CID 16123041
(5R)-5-(4-{[(2-Fluorophenyl)methyl]oxy}phenyl)-N-methyl-2-[(methyloxy)methyl]-L-prolinamide
CID 24983463
(5R)-5-(4-{[(2-Fluorophenyl)methyl]oxy}phenyl)-2-(hydroxymethyl)-N-methyl-L-prolinamide
CID 25064009
(5R)-5-(4-{[(2-Fluorophenyl)methyl]oxy}phenyl)-N,N-dimethyl-2-[(methyloxy)methyl]-L-prolinamide
CID 25064010
(5R)-5-(4-{[(2-Fluorophenyl)methyl]oxy}phenyl)-2-(hydroxymethyl)-N,N-dimethyl-L-prolinamide
CID 25064011
1,1-dimethylethyl (2S,5S)-2-(aminocarbonyl)-5-(4-{[(2-fluorophenyl)methyl]oxy}phenyl)-1-pyrrolidinecarboxylate
CID 59164824
1,1-dimethylethyl (2R,5S)-2-(aminocarbonyl)-5-(4-{[(2-fluorophenyl)methyl]oxy}phenyl)-1-pyrrolidinecarboxylate
CID 59164847
benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate
CID 59335320
Phenylmethyl (2R,5R)-5-(4-{[(2-fluorophenyl)methyl]oxy}phenyl)-2-[(methylamino)carbonyl]-2-[(methyloxy)methyl]-1-pyrrolidinecarboxylate
CID 59335323
(5R)-2-({[(1,1-dimethylethyl)(dimethyl)silyl]oxy}methyl)-5-(4-{[(2-fluorophenyl)methyl]oxy}phenyl)-N,N-dimethyl-L-prolinamide
CID 59335324

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid (CID 66700300) is (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OC[C@@]1(C(N)=O)C(Cc2ccccc2)C[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)O.
What is the InChIKey of (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HKVURMFLPQBTMR-AECZBJNFSA-N. The full InChI is InChI=1S/C33H41FN2O5Si/c1-32(2,3)42(4,5)41-22-33(30(35)37)26(19-23-11-7-6-8-12-23)20-29(36(33)31(38)39)24-15-17-27(18-16-24)40-21-25-13-9-10-14-28(25)34/h6-18,26,29H,19-22H2,1-5H3,(H2,35,37)(H,38,39)/t26?,29-,33+/m1/s1.
What are the key properties of (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid?
(2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 592.78 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66700300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).