tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate

C32H45F2N3O6Si — CID 67316447

IUPACtert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C32H45F2N3O6Si/c1-31(2,3)42-30(41)37-18-24(38)17-26(37)27(43-44(7,8)32(4,5)6)25(14-19-12-22(33)16-23(34)13-19)36-29(40)21-11-9-10-20(15-21)28(35)39/h9-13,15-16,24-27,38H,14,17-18H2,1-8H3,(H2,35,39)(H,36,40)/t24-,25+,26-,27+/m1/s1
InChIKeyOOSYHROCCLVMPM-RAVGUYNFSA-N
MW633.81 g/mol
LogP5.17
Rot. Bonds9

About tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 67316447) has the molecular formula C32H45F2N3O6Si and a molecular weight of 633.81 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID67316447
Molecular FormulaC32H45F2N3O6Si
Molecular Weight633.81 g/mol
Exact Mass633.30
IUPAC Nametert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C32H45F2N3O6Si/c1-31(2,3)42-30(41)37-18-24(38)17-26(37)27(43-44(7,8)32(4,5)6)25(14-19-12-22(33)16-23(34)13-19)36-29(40)21-11-9-10-20(15-21)28(35)39/h9-13,15-16,24-27,38H,14,17-18H2,1-8H3,(H2,35,39)(H,36,40)/t24-,25+,26-,27+/m1/s1
InChIKeyOOSYHROCCLVMPM-RAVGUYNFSA-N
XLogP5.17
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
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tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate
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tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 162342554
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CID 70336406
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167170201
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
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CID 70067902
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CID 81004313
tert-butyl 2-[2-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate
CID 68815845
N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 45381868
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
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CID 67410833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate (CID 67316447) is tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OOSYHROCCLVMPM-RAVGUYNFSA-N. The full InChI is InChI=1S/C32H45F2N3O6Si/c1-31(2,3)42-30(41)37-18-24(38)17-26(37)27(43-44(7,8)32(4,5)6)25(14-19-12-22(33)16-23(34)13-19)36-29(40)21-11-9-10-20(15-21)28(35)39/h9-13,15-16,24-27,38H,14,17-18H2,1-8H3,(H2,35,39)(H,36,40)/t24-,25+,26-,27+/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 633.81 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67316447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).